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

• ChemBase编号: 854614
• 分子式: C28H27ClFN3O2S
• 平均质量: 524.0492832
• 单一同位素质量: 523.14965402
• SMILES: c1(c(CN(C(=O)c2sccc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cccs1)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H27ClFN3O2S/c29-22-6-5-20-16-21(27(31-25(20)17-22)32-13-10-24(34)11-14-32)18-33(28(35)26-2-1-15-36-26)12-9-19-3-7-23(30)8-4-19/h1-8,15-17,24,34H,9-14,18H2
• InChIKey: UDIKFQVOBHBOMH-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]thiophene-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-thiophenecarboxamide

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): 5.793832
• LogD (pH = 7.4): 5.845981
• Log P: 5.846689
• 摩尔折射率: 143.2088 cm^3
• 极化性: 54.907574 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: 5.68
• LOG S: -8.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7