Vicriviroc Malate
基本情報
- CAS
541503-81-5- 標準SMILES
COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.O=C(O)CC(O)C(=O)O- InChIKey
HQJIGHNTROUVLT-RIAYWLAYSA-N- 分子式
- C32H44F3N5O7
- 平均分子量
- 667.7 g/mol
- 単同位体質量
- 667.31928325
概要
(4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid is a member of (trifluoromethyl)benzenes.
名称と識別子
- 優先名称
- Vicriviroc Malate
- IUPAC
- (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid
- 英語名
- Vicriviroc Malate
- 分子式
- C32H44F3N5O7
- 分子量
- 667.7162696
名称と別名
Vicriviroc Malate541503-81-5DTXSID50436815RefChem:388352DTXCID303876391-[(4,6-Dimethyl-5-pyrimidinyl)carbonyl]-4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methylpiperidine malateVicriviroc (Malate)(4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acidHQJIGHNTROUVLT-RIAYWLAYSA-NSCH 417690 (Malate);SCH-D (Malate)orb1183597EX-A199
名称をさらに表示
CS-599
CHEBI:182031GLXC-15744(4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone malateAC-31387AS-19361FV104295(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(triluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid2-Hydroxybutanedioic acid--(4,6-dimethylpyrimidin-5-yl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl}methanone (1/1)
物性
構造計算による物性
- 極性表面積
- 157 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 14
- 回転可能結合数
- 9
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 902
物理化学的性質
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 18 mg/mL · >18mg/mL in DMSO
- 外見
- Powder
- InChIKey
- HQJIGHNTROUVLT-RIAYWLAYSA-N
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