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

• ChemBase编号: 614608
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)21-9-11-27(17-19(21)6-4-16-28)23(29)22-20-7-3-2-5-18(20)8-10-24-22/h2-3,5,7-8,10,19,21,28H,4,6,9,11-17H2,1H3/t19-,21+/m1/s1
• InChIKey: KCOAPRRADLVDJB-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(isoquinoline-1-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(isoquinoline-1-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(isoquinolin-1-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8786137
• LogD (pH = 7.4): -0.21643402
• Log P: 1.2346009
• 摩尔折射率: 115.8994 cm^3
• 极化性: 45.948555 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.4
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5