N-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 509228
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C(=O)(C1CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-16(30)27-20-8-9-23-17(12-20)5-7-21(28-23)15-29-11-3-4-19(14-29)25(31)18-6-10-24(32-2)22(26)13-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,27,30)
• InChIKey: OHKSSOPUDVGOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(3-fluoro-4-methoxybenzoyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.309609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7380991
• LogD (pH = 7.4): 3.1776693
• Log P: 3.3597674
• 摩尔折射率: 121.5874 cm^3
• 极化性: 47.317142 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5