1-methyl-4-(2,3,4-trimethoxybenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 456735
• 分子式: C16H22N2O6
• 平均质量: 338.35568
• 单一同位素质量: 338.14778643
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O6/c1-17-7-8-18(9-11(17)16(20)21)15(19)10-5-6-12(22-2)14(24-4)13(10)23-3/h5-6,11H,7-9H2,1-4H3,(H,20,21)
• InChIKey: SOCODNVOIIVPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2,3,4-trimethoxybenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2,3,4-trimethoxybenzoyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(2,3,4-trimethoxybenzoyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6522175
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3808937
• LogD (pH = 7.4): -2.642578
• Log P: -2.3757923
• 摩尔折射率: 86.1994 cm^3
• 极化性: 33.188206 Å^3
• 极化表面积: 88.54 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.69
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5