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

• ChemBase编号: 631213
• 分子式: C27H31ClFN3O2
• 平均质量: 484.0053432
• 单一同位素质量: 483.20888315
• SMILES: c1(c(CN(C(=O)C(C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)C(C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H31ClFN3O2/c1-18(2)27(34)32(12-9-19-3-7-23(29)8-4-19)17-21-15-20-5-6-22(28)16-25(20)30-26(21)31-13-10-24(33)11-14-31/h3-8,15-16,18,24,33H,9-14,17H2,1-2H3
• InChIKey: QSEWAPFETCXRFS-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-methylpropanamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methylpropanamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methylpropanamide

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): 5.270289
• LogD (pH = 7.4): 5.3224473
• Log P: 5.3231554
• 摩尔折射率: 134.8498 cm^3
• 极化性: 52.37644 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.52
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6