Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![2-(1-{[5-(Difluoromethoxy)-2-methylphenyl]carbonyl}piperidin-4-yl)-5-(7-methoxy-3H-spiro[1-benzofuran-2,1'-cyclopentan]-4-yl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one 分子结构式](/api/mol/67385993/svg/360x280.svg)
HCID67385993
2-(1-{[5-(Difluoromethoxy)-2-methylphenyl]carbonyl}piperidin-4-yl)-5-(7-methoxy-3H-spiro[1-benzofuran-2,1'-cyclopentan]-4-yl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
2-[1-[5-(difluoromethoxy)-2-methylbenzoyl]piperidin-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4,4-dimethylpyrazol-3-one
C32H37F2N3O5581.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(C2=NN(C3CCN(C(=O)c4cc(OC(F)F)ccc4C)CC3)C(=O)C2(C)C)c2c1OC1(CCCC1)C2
- InChIKey
- ASIZLMYVLCVJKN-UHFFFAOYSA-N
- 分子式
- C32H37F2N3O5
- 平均分子量
- 581.6 g/mol
- 单同位素质量
- 581.27012761
COMPUTED
结构计算性质
- XLogP
- 6.4
- 极性表面积
- 80.7 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 6
- 重原子
- 42
- 形式电荷
- 0
- 复杂度
- 1,050
ALIASES
名称与别名
2-(1-{[5-(Difluoromethoxy)-2-methylphenyl]carbonyl}piperidin-4-yl)-5-(7-methoxy-3H-spiro[1-benzofuran-2,1'-cyclopentan]-4-yl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-oneSCHEMBL2378179
REACTIONS
