3-[(3R,4S)-1-(1-methyl-1H-indole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 331384
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C23H34N4O2/c1-24-12-14-26(15-13-24)21-9-11-27(17-18(21)5-4-16-28)23(29)20-6-3-7-22-19(20)8-10-25(22)2/h3,6-8,10,18,21,28H,4-5,9,11-17H2,1-2H3/t18-,21+/m1/s1
• InChIKey: GYTWYGAJCFASQA-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-1H-indole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-methylindole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-methyl-1H-indol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7346183
• LogD (pH = 7.4): -0.0858873
• Log P: 1.3993843
• 摩尔折射率: 117.9613 cm^3
• 极化性: 46.297436 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.39
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5