1-(3-cyanopyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 731750
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H23N3O2/c22-16-18-9-5-13-23-19(18)24-14-11-21(12-15-24,20(25)26)10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,13H,4,8,10-12,14-15H2,(H,25,26)
• InChIKey: QZGNYQJJSSYDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanopyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyanopyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanopyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.749903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.604571
• LogD (pH = 7.4): 1.1026164
• Log P: 4.1108937
• 摩尔折射率: 101.1457 cm^3
• 极化性: 38.275673 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.91
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6