4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 396166
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(CN(C(=O)CCc2c(OC)cccc2)CCN1C)C(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O4/c1-17-9-10-18(11-13(17)16(20)21)15(19)8-7-12-5-3-4-6-14(12)22-2/h3-6,13H,7-11H2,1-2H3,(H,20,21)
• InChIKey: XTIYVQDTNNZORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2032025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6219684
• LogD (pH = 7.4): -1.7854015
• Log P: -1.6198635
• 摩尔折射率: 81.9254 cm^3
• 极化性: 31.962234 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.76
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5