N-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 582473
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(C(=O)C2CN(Cc3nc4c(cc(NC(=O)C)cc4)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)NC(=O)C)F
• InChI: InChI=1S/C25H26FN3O3/c1-16(30)27-20-8-9-23-17(12-20)5-7-21(28-23)15-29-11-3-4-18(14-29)25(31)22-13-19(26)6-10-24(22)32-2/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3,(H,27,30)
• InChIKey: BRHVZLYAXRMJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.297594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9542911
• LogD (pH = 7.4): 3.2424874
• Log P: 3.3597674
• 摩尔折射率: 121.5874 cm^3
• 极化性: 47.319256 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: 4.07
• LOG S: -4.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5