1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 357064
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N(Cc2c3c(nccc3)ccc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C26H26FN5O/c1-17-22-15-20(27)8-9-24(22)30-26(29-17)32-13-10-18(11-14-32)25(33)31(2)16-19-5-3-7-23-21(19)6-4-12-28-23/h3-9,12,15,18H,10-11,13-14,16H2,1-2H3
• InChIKey: QIZSBEOQZGJYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-methyl-N-(5-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0578303
• LogD (pH = 7.4): 4.0813074
• Log P: 4.0816126
• 摩尔折射率: 126.5144 cm^3
• 极化性: 50.025566 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.13
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4