3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 425226
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C23H34N4O/c1-18-5-6-21-20(16-18)23(7-9-24-21)27-10-8-22(19(17-27)4-3-15-28)26-13-11-25(2)12-14-26/h5-7,9,16,19,22,28H,3-4,8,10-15,17H2,1-2H3/t19-,22+/m1/s1
• InChIKey: HYGYWRMAESJNJY-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-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): -2.007232
• LogD (pH = 7.4): 0.10864265
• Log P: 2.5580738
• 摩尔折射率: 116.4974 cm^3
• 极化性: 46.043133 Å^3
• 极化表面积: 42.84 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: 1.8
• LOG S: -2.52
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5