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

• ChemBase编号: 622667
• 分子式: C26H29ClFN3O2
• 平均质量: 469.9787632
• 单一同位素质量: 469.19323308
• SMILES: c1(c(CN(C(=O)CC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)Cl)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H29ClFN3O2/c1-2-25(33)31(12-9-18-3-7-22(28)8-4-18)17-20-15-19-5-6-21(27)16-24(19)29-26(20)30-13-10-23(32)11-14-30/h3-8,15-16,23,32H,2,9-14,17H2,1H3
• InChIKey: XPEUZJLXXFEEPE-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]propanamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]propanamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7273026
• LogD (pH = 7.4): 4.779461
• Log P: 4.7801695
• 摩尔折射率: 130.2753 cm^3
• 极化性: 50.535954 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6