3-[(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 819908
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nc2c(c(c1)C)cc(cc2)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H33FN4O/c1-17-14-23(25-21-6-5-19(24)15-20(17)21)28-8-7-22(18(16-28)4-3-13-29)27-11-9-26(2)10-12-27/h5-6,14-15,18,22,29H,3-4,7-13,16H2,1-2H3/t18-,22+/m1/s1
• InChIKey: XMTRLKJPTBSDGX-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-fluoro-4-methylquinolin-2-yl)-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): -0.1968724
• LogD (pH = 7.4): 1.7070844
• Log P: 3.2952332
• 摩尔折射率: 117.0273 cm^3
• 极化性: 45.646416 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: 0.8
• LOG S: -1.79
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5