1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 765219
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-26-18-8-7-16(12-19(18)27-2)21(25)17-6-4-10-23(14-17)20(24)11-15-5-3-9-22-13-15/h3,5,7-9,12-13,17H,4,6,10-11,14H2,1-2H3
• InChIKey: FPEJVYJQJJQJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3,4-dimethoxyphenyl)[1-(3-pyridinylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.44017
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6206118
• LogD (pH = 7.4): 1.7004989
• Log P: 1.7016459
• 摩尔折射率: 101.7957 cm^3
• 极化性: 39.32891 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 2.96
• LOG S: -2.43
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4