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

• ChemBase编号: 621022
• 分子式: C32H33ClFN3O4
• 平均质量: 578.0735232
• 单一同位素质量: 577.21436245
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)Cl)CCc1ccc(cc1)F
• InChI: InChI=1S/C32H33ClFN3O4/c1-40-29-5-3-4-27(30(29)41-2)32(39)37(15-12-21-6-10-25(34)11-7-21)20-23-18-22-8-9-24(33)19-28(22)35-31(23)36-16-13-26(38)14-17-36/h3-11,18-19,26,38H,12-17,20H2,1-2H3
• InChIKey: UFAUJWWGSSTPNO-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]-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxybenzamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.5656075
• LogD (pH = 7.4): 5.617757
• Log P: 5.6184654
• 摩尔折射率: 159.2453 cm^3
• 极化性: 61.27563 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.8
• LOG S: -7.67
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7