N-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 571693
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-16(30)27-22-6-3-7-23-20(22)10-9-19(28-23)15-29-12-4-5-18(14-29)25(31)17-8-11-24(32-2)21(26)13-17/h3,6-11,13,18H,4-5,12,14-15H2,1-2H3,(H,27,30)
• InChIKey: CCCPIOWGNUDMOS-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-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(3-fluoro-4-methoxybenzoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.531427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7468201
• LogD (pH = 7.4): 3.1807504
• Log P: 3.3597674
• 摩尔折射率: 121.5874 cm^3
• 极化性: 47.319633 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: -4.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5