4-hydroxy-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 836905
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCC(C(=O)O)(CC2)O)nccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N3O4/c21-15(20-9-2-1-3-10-20)13-5-4-8-18-14(13)19-11-6-17(24,7-12-19)16(22)23/h4-5,8,24H,1-3,6-7,9-12H2,(H,22,23)
• InChIKey: TVDAAFZVWOWPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.161274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4138299
• LogD (pH = 7.4): -2.716787
• Log P: -0.91450465
• 摩尔折射率: 89.5057 cm^3
• 极化性: 33.412643 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.0
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3