3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 818076
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)(Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H23N3O2/c1-15-11-16(2)23-19(18(15)13-22)24-10-6-9-21(14-24,20(25)26)12-17-7-4-3-5-8-17/h3-5,7-8,11H,6,9-10,12,14H2,1-2H3,(H,25,26)
• InChIKey: YBAJXOIAZKHUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.95
• 极化表面积: 77.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.113849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0056794
• LogD (pH = 7.4): 0.87750167
• Log P: 2.8288362
• 摩尔折射率: 101.4224 cm^3
• 极化性: 38.197 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4