1-methyl-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 382334
• 分子式: C13H22N2O4
• 平均质量: 270.32478
• 单一同位素质量: 270.15795719
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(N(CC1)C)C(=O)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C13H22N2O4/c1-14-6-7-15(8-11(14)13(18)19)12(17)9-2-4-10(16)5-3-9/h9-11,16H,2-8H2,1H3,(H,18,19)/t9-,10+,11?
• InChIKey: IISRNKYCWVMSQN-ZACCUICWSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazine-2-carboxylic acid
• 别名: 4-[(cis-4-hydroxycyclohexyl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5445145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.959926
• LogD (pH = 7.4): -3.1625266
• Log P: -2.9575377
• 摩尔折射率: 69.011 cm^3
• 极化性: 27.159048 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -4.28
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2