2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 851484
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C25H29N3O2/c1-16-12-20(13-17(2)25(16)30-4)24(29)19-8-7-11-28(14-19)15-23-18(3)26-21-9-5-6-10-22(21)27-23/h5-6,9-10,12-13,19H,7-8,11,14-15H2,1-4H3
• InChIKey: PSOBBWYFMFOHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3-methylquinoxaline
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.731007
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.570918
• LogD (pH = 7.4): 4.079824
• Log P: 4.305746
• 摩尔折射率: 118.653 cm^3
• 极化性: 47.232777 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.33
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4