3-[(3R,4S)-1-(1H-indole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 537146
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)[nH]c2c(c1)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-24-10-12-25(13-11-24)21-8-9-26(16-18(21)6-4-14-27)22(28)20-15-17-5-2-3-7-19(17)23-20/h2-3,5,7,15,18,21,23,27H,4,6,8-14,16H2,1H3/t18-,21+/m1/s1
• InChIKey: JJMGHUZIJFABPH-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-indole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-indole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-indol-2-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 12.329805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.066993
• LogD (pH = 7.4): -0.43896258
• Log P: 1.0957093
• 摩尔折射率: 112.9421 cm^3
• 极化性: 44.53777 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -0.8
• LOG S: -2.63
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5