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

• ChemBase编号: 832225
• 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)C2CCC2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)C1CCC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H31ClFN3O2/c29-23-7-6-21-16-22(27(31-26(21)17-23)32-14-11-25(34)12-15-32)18-33(28(35)20-2-1-3-20)13-10-19-4-8-24(30)9-5-19/h4-9,16-17,20,25,34H,1-3,10-15,18H2
• InChIKey: JZAVIJHAZZDSLH-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]cyclobutanecarboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide

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): 5.251132
• LogD (pH = 7.4): 5.30329
• Log P: 5.3039985
• 摩尔折射率: 137.6486 cm^3
• 极化性: 53.490147 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: 4.99
• LOG S: -7.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7