3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 735115
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H32N4O2/c1-25-11-13-26(14-12-25)22-8-10-27(17-19(22)5-3-15-28)23(29)21-6-2-4-18-16-24-9-7-20(18)21/h2,4,6-7,9,16,19,22,28H,3,5,8,10-15,17H2,1H3/t19-,22+/m1/s1
• InChIKey: QSSWSMIYBPMIPD-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(isoquinolin-5-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): -2.3021247
• LogD (pH = 7.4): -0.6400787
• Log P: 0.84875053
• 摩尔折射率: 116.2714 cm^3
• 极化性: 45.942135 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: -0.61
• LOG S: -2.88
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5