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

• ChemBase编号: 850203
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(N2CC(N(CC2)C)C(=O)O)nccc1)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N4O3/c1-19-10-11-21(12-14(19)17(23)24)15-13(6-5-7-18-15)16(22)20-8-3-2-4-9-20/h5-7,14H,2-4,8-12H2,1H3,(H,23,24)
• InChIKey: RPOAASNFGKEQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0279504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6012796
• LogD (pH = 7.4): -1.6454383
• Log P: -1.5883213
• 摩尔折射率: 91.537 cm^3
• 极化性: 34.282925 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -0.29
• LOG S: -4.76
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3