6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 373993
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C23H22ClN3O2/c1-14-15(2)26-21-12-17(7-10-20(21)25-14)23(29)27-11-3-4-18(13-27)22(28)16-5-8-19(24)9-6-16/h5-10,12,18H,3-4,11,13H2,1-2H3
• InChIKey: CIOQYVDYJNYWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• 别名: (4-chlorophenyl){1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.34699
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4470372
• LogD (pH = 7.4): 3.447112
• Log P: 3.447113
• 摩尔折射率: 112.355 cm^3
• 极化性: 44.24593 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.79
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3