4-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

• ChemBase编号: 511740
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C26H27NO6/c1-16-6-8-20-19(14-25(29)33-22(20)11-16)13-24(28)27-10-4-5-18(15-27)26(30)17-7-9-21(31-2)23(12-17)32-3/h6-9,11-12,14,18H,4-5,10,13,15H2,1-3H3
• InChIKey: RAGQFPHVWVOXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-7-methylchromen-2-one
• 别名: 4-{2-[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

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): 3.0288265
• LogD (pH = 7.4): 3.0288267
• Log P: 3.0288267
• 摩尔折射率: 123.7252 cm^3
• 极化性: 47.372498 Å^3
• 极化表面积: 82.14 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: 4.22
• LOG S: -3.78
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4