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

• ChemBase编号: 657861
• 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)CN1CC(C(=O)N)CCC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-15-4-9-21-18(11-15)12-19(14-27-10-2-3-17(13-27)23(25)28)22(26-21)16-5-7-20(24)8-6-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H2,25,28)
• InChIKey: VJUCCCFWFQYZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.220976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8247153
• LogD (pH = 7.4): 2.1821074
• Log P: 4.183572
• 摩尔折射率: 108.5939 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: 2.97
• LOG S: -4.49
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4