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

• ChemBase编号: 696109
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cn(c2c1cccc2)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H34N4O2/c1-24-11-13-26(14-12-24)21-9-10-27(16-18(21)6-5-15-28)23(29)20-17-25(2)22-8-4-3-7-19(20)22/h3-4,7-8,17-18,21,28H,5-6,9-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: FKLAVJLLYJVYRQ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-1H-indole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-methylindole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-methyl-1H-indol-3-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): -1.733123
• LogD (pH = 7.4): -0.08338587
• Log P: 1.3993843
• 摩尔折射率: 117.9613 cm^3
• 极化性: 46.3 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