2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 480648
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H27N3O3/c1-16-21(26-20-9-5-4-8-19(20)25-16)15-27-12-6-7-18(14-27)24(28)17-10-11-22(29-2)23(13-17)30-3/h4-5,8-11,13,18H,6-7,12,14-15H2,1-3H3
• InChIKey: SXIWPXVEWOYLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• 别名: (3,4-dimethoxyphenyl){1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.539606
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5201342
• LogD (pH = 7.4): 2.9463377
• Log P: 3.1212318
• 摩尔折射率: 115.0338 cm^3
• 极化性: 46.19807 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.03
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4