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

• ChemBase编号: 523687
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(C(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H27NO4/c1-16(25)18-7-4-6-17(12-18)14-24-11-5-8-19(15-24)23(26)21-10-9-20(27-2)13-22(21)28-3/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3
• InChIKey: IAUHYQYVEBBVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2,4-dimethoxybenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.827249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6878582
• LogD (pH = 7.4): 3.0108047
• Log P: 3.1402047
• 摩尔折射率: 109.9749 cm^3
• 极化性: 42.429832 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.51
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5