2-(9H-carbazol-3-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 748108
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)Cc2cc3c([nH]c4c3cccc4)cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H31N3O2/c1-26(2)23-11-12-27(16-18(23)6-5-13-28)24(29)15-17-9-10-22-20(14-17)19-7-3-4-8-21(19)25-22/h3-4,7-10,14,18,23,25,28H,5-6,11-13,15-16H2,1-2H3/t18-,23+/m1/s1
• InChIKey: HEJJQAAGCPEONI-JPYJTQIMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9H-carbazol-3-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(9H-carbazol-3-yl)-1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-(9H-carbazol-3-ylacetyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.943826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1258733
• LogD (pH = 7.4): -0.16374427
• Log P: 2.327632
• 摩尔折射率: 117.3936 cm^3
• 极化性: 47.83239 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.6
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6