3-[(3R,4S)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 603394
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCCO)c1c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H28ClN3O2/c1-14-11-18(17-12-16(22)6-7-19(17)23-14)21(27)25-9-8-20(24(2)3)15(13-25)5-4-10-26/h6-7,11-12,15,20,26H,4-5,8-10,13H2,1-3H3/t15-,20+/m1/s1
• InChIKey: YVBCGSXXQDYBCJ-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3310894
• LogD (pH = 7.4): -0.36847204
• Log P: 2.1228962
• 摩尔折射率: 109.2456 cm^3
• 极化性: 43.235268 Å^3
• 极化表面积: 56.67 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: 1.52
• LOG S: -3.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5