N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 351533
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C25H27ClN4O2/c1-16-17(2)28-23-14-19(6-11-22(23)27-16)25(32)30-13-3-4-18(15-30)5-12-24(31)29-21-9-7-20(26)8-10-21/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,29,31)
• InChIKey: UOSQPZFIOSOKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-chlorophenyl)-3-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.144689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6823163
• LogD (pH = 7.4): 3.6823912
• Log P: 3.6823921
• 摩尔折射率: 126.0683 cm^3
• 极化性: 49.067963 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5