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

• ChemBase编号: 722595
• 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(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)15-2-1-9-20(13-15)16-5-10-19(11-6-16)12-14-3-7-18-8-4-14/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,21,22)
• InChIKey: AZLUGDRIJZPQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.866089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9572654
• LogD (pH = 7.4): -1.8485107
• Log P: -1.7924709
• 摩尔折射率: 86.1228 cm^3
• 极化性: 33.62982 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