4-(3-methyl-3-phenylbutanoyl)piperazine-2-carboxylic acid

• ChemBase编号: 511277
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,12-6-4-3-5-7-12)10-14(19)18-9-8-17-13(11-18)15(20)21/h3-7,13,17H,8-11H2,1-2H3,(H,20,21)
• InChIKey: IPQWRADVIBTCNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8149191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0071014
• LogD (pH = 7.4): -1.1255821
• Log P: -1.0060397
• 摩尔折射率: 79.1912 cm^3
• 极化性: 31.264978 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4