1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 357854
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)15-4-2-8-20(13-15)16-5-9-19(10-6-16)12-14-3-1-7-18-11-14/h1,3,7,11,15-16H,2,4-6,8-10,12-13H2,(H,21,22)
• InChIKey: LBUNAVIWWYQPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• 别名: 1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6994276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8682046
• LogD (pH = 7.4): -1.835589
• Log P: -1.794344
• 摩尔折射率: 86.1228 cm^3
• 极化性: 33.630074 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.94
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4