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

• ChemBase编号: 680506
• 分子式: C32H32ClFN4O3
• 平均质量: 575.0728832
• 单一同位素质量: 574.2146968
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccc(cc1)NC(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C32H32ClFN4O3/c1-21(39)35-28-10-5-23(6-11-28)32(41)38(15-12-22-2-8-27(34)9-3-22)20-25-18-24-4-7-26(33)19-30(24)36-31(25)37-16-13-29(40)14-17-37/h2-11,18-19,29,40H,12-17,20H2,1H3,(H,35,39)
• InChIKey: XKCSKHHOHUPPBC-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}-4-acetamido-N-[2-(4-fluorophenyl)ethyl]benzamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-4-acetamido-N-[2-(4-fluorophenyl)ethyl]benzamide
• 别名: 4-(acetylamino)-N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.739401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.1186604
• LogD (pH = 7.4): 5.1708097
• Log P: 5.1715183
• 摩尔折射率: 161.1819 cm^3
• 极化性: 61.11255 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.4
• LOG S: -8.66
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8