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

• ChemBase编号: 401398
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc2c(c(c1)C)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C23H34N4O/c1-18-16-23(24-21-8-4-3-7-20(18)21)27-10-9-22(19(17-27)6-5-15-28)26-13-11-25(2)12-14-26/h3-4,7-8,16,19,22,28H,5-6,9-15,17H2,1-2H3/t19-,22+/m1/s1
• InChIKey: PNDVNJBVBTYYRV-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-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): -0.93220973
• LogD (pH = 7.4): 1.5281528
• Log P: 3.1525311
• 摩尔折射率: 116.8109 cm^3
• 极化性: 46.04387 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: 0.72
• LOG S: -1.6
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5