4-[(4-methanesulfonylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 790100
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N(CC2)C)C(=O)O)cc1)C
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-15-7-8-16(10-13(15)14(17)18)9-11-3-5-12(6-4-11)21(2,19)20/h3-6,13H,7-10H2,1-2H3,(H,17,18)
• InChIKey: RDMYADNHRNRMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(methylsulfonyl)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: -0.48776713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.387904
• LogD (pH = 7.4): -2.699728
• Log P: -2.3832371
• 摩尔折射率: 80.4843 cm^3
• 极化性: 32.06282 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.67
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4