3-(cyclopropylmethyl)-1-(pyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 667438
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: C1(C(=O)O)(CN(c2ccncc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ccncc1)CC1CC1
• InChI: InChI=1S/C15H20N2O2/c18-14(19)15(10-12-2-3-12)6-1-9-17(11-15)13-4-7-16-8-5-13/h4-5,7-8,12H,1-3,6,9-11H2,(H,18,19)
• InChIKey: JNVBUGGVRXQNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(pyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(pyridin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2592764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1623989
• LogD (pH = 7.4): 1.1265649
• Log P: 1.1510897
• 摩尔折射率: 73.007 cm^3
• 极化性: 28.038334 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.61
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4