4-hydroxy-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 794293
• 分子式: C13H22N2O4
• 平均质量: 270.32478
• 单一同位素质量: 270.15795719
• SMILES: C(=O)(C1CN(CCC1)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C13H22N2O4/c1-14-6-2-3-10(9-14)11(16)15-7-4-13(19,5-8-15)12(17)18/h10,19H,2-9H2,1H3,(H,17,18)
• InChIKey: GAWZVQDRCVVWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(1-methylpiperidin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4114575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6495802
• LogD (pH = 7.4): -3.654438
• Log P: -3.6477973
• 摩尔折射率: 69.6803 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: -0.91
• LOG S: -1.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2