N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 482311
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1N(C)CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCCCN1C)Cc1cc2ccc(cc2nc1N(C)C)F
• InChI: InChI=1S/C27H33FN4O2/c1-30(2)26-21(15-20-10-11-22(28)16-24(20)29-26)18-32(17-19-8-12-23(34-4)13-9-19)27(33)25-7-5-6-14-31(25)3/h8-13,15-16,25H,5-7,14,17-18H2,1-4H3
• InChIKey: IQAGWYOBVDEMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4218924
• LogD (pH = 7.4): 4.196672
• Log P: 4.6650176
• 摩尔折射率: 134.1438 cm^3
• 极化性: 52.095135 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -3.84
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5