1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 452206
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CCC(C(=O)N)CC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-15-2-7-21-18(12-15)13-19(14-27-10-8-17(9-11-27)23(25)28)22(26-21)16-3-5-20(24)6-4-16/h2-7,12-13,17H,8-11,14H2,1H3,(H2,25,28)
• InChIKey: DSARAYRASXMQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.376322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73987836
• LogD (pH = 7.4): 2.2317066
• Log P: 4.027664
• 摩尔折射率: 108.7479 cm^3
• 极化性: 44.23839 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4