methyl 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 549990
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H25NO6/c1-24-15-7-6-13(11-16(15)25-2)19(23)14-5-4-10-20(12-14)17(21)8-9-18(22)26-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
• InChIKey: DWBYSOCEBPQKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 16.440315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0557351
• LogD (pH = 7.4): 1.0557352
• Log P: 1.0557352
• 摩尔折射率: 94.8931 cm^3
• 极化性: 36.979553 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.1
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5