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

• ChemBase编号: 538722
• 分子式: C25H27ClFN3O2
• 平均质量: 455.9521832
• 单一同位素质量: 455.17758302
• SMILES: c1(c(CN(C(=O)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H27ClFN3O2/c1-17(31)30(11-8-18-2-6-22(27)7-3-18)16-20-14-19-4-5-21(26)15-24(19)28-25(20)29-12-9-23(32)10-13-29/h2-7,14-15,23,32H,8-13,16H2,1H3
• InChIKey: GEMGOLLNFPRMIO-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]acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide

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): 4.026767
• LogD (pH = 7.4): 4.078925
• Log P: 4.0796337
• 摩尔折射率: 125.6484 cm^3
• 极化性: 48.695908 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6