N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 371123
• 分子式: C31H29ClFN5O2
• 平均质量: 558.0456632
• 单一同位素质量: 557.19938109
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCC(CC1)O)CCc1ccc(F)cc1
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1nc2n(c1)cccc2)CCc1ccc(cc1)F
• InChI: InChI=1S/C31H29ClFN5O2/c32-24-7-6-22-17-23(30(35-27(22)18-24)36-15-11-26(39)12-16-36)19-38(14-10-21-4-8-25(33)9-5-21)31(40)28-20-37-13-2-1-3-29(37)34-28/h1-9,13,17-18,20,26,39H,10-12,14-16,19H2
• InChIKey: PKFLBYPBYDVAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.048625
• LogD (pH = 7.4): 5.105197
• Log P: 5.105962
• 摩尔折射率: 155.8253 cm^3
• 极化性: 59.19998 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.3
• LOG S: -8.39
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7