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

• ChemBase编号: 403212
• 分子式: C28H31ClFN3O2
• 平均质量: 496.0160432
• 单一同位素质量: 495.20888315
• SMILES: c1(c(CN(C(=O)CCC=C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)Cl)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H31ClFN3O2/c1-2-3-4-27(35)33(14-11-20-5-9-24(30)10-6-20)19-22-17-21-7-8-23(29)18-26(21)31-28(22)32-15-12-25(34)13-16-32/h2,5-10,17-18,25,34H,1,3-4,11-16,19H2
• InChIKey: JZXXTILAYOJZRE-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]pent-4-enamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-pentenamide

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): 5.312452
• LogD (pH = 7.4): 5.36461
• Log P: 5.365319
• 摩尔折射率: 139.5214 cm^3
• 极化性: 53.975616 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 5.18
• LOG S: -7.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9