기본 정보
- CAS
290296-68-3- 표준 SMILES
Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
ZGNPLCMMVKCTHM-UHFFFAOYSA-N- 분자식
- C29H29F6N3O2
- 평균 분자량
- 565.5 g/mol
- 단동위원소 질량
- 565.21639649
개요
Befetupitant is a small molecule drug. The usage of the INN stem '-pitant' in the name indicates that Befetupitant is a neurokinin NK1 (substance P) receptor antagonist. Befetupitant has a monoisotopic molecular weight of 565.22 Da.
이름 및 식별자
- 우선 이름
- Befetupitant
- IUPAC
- 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-morpholin-4-yl-3-pyridinyl]propanamide
- 영어명
- 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-morpholin-4-yl-pyridin-3-yl]propanamide
- 분자식
- C29H29F6N3O2
- 분자량
- 565.55
이름 및 동의어
Befetupitant290296-68-3Ro 67-5930Ro-675930RSH7NDI7MI2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-morpholin-4-ylpyridin-3-yl]propanamideRO-67-5930DTXSID901832702-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-methylphenyl)-6-(morpholin-4-yl)pyridin-3-yl)-N-methylisobutyramidebefetupitantum2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(4-(2-methylphenyl)-6-morpholin-4-ylpyridin-3-yl)propanamide2-(3,5-Bis(trifluoromethyl)phenyl)-N-[4-[2-methylphenyl]-6-(morpholin-4-yl)pyridin-3-yl]-N-methylisobutyramide
이름 더 보기
Benzeneacetamide, N,α,α-trimethyl-N-[4-(2-methylphenyl)-6-(4-morpholinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-
RefChem:916804DTXCID00105761CHEMBL2046942-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-morpholino-4-(o-tolyl)pyridin-3-yl)propanamide2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-morpholin-4-yl-pyridin-3-yl]propanamideRo67-5930UNII-RSH7NDI7MIBefetupitant [USAN:INN]
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 45.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 838
물리화학적 성질
- 녹는점
- 128.8 · 128.8-129.9 °C
- 끓는 점
- 599.8 · 599.8±50.0 °C(Predicted)
- 밀도
- 1.283 · 1.283±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 4.98 · 4.98±0.10(Predicted)
화학 및 산업
응용 분야
용도Treatment of depression.
공급사10 곳
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
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