3-cyano-N-(2,4-dichloro-3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 475370
• 分子式: C14H15Cl2N3O
• 平均质量: 312.1944
• 单一同位素质量: 311.05921748
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C14H15Cl2N3O/c1-9-11(15)4-5-12(13(9)16)18-14(20)19-6-2-3-10(7-17)8-19/h4-5,10H,2-3,6,8H2,1H3,(H,18,20)
• InChIKey: VLLDLJAYXXGFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-(2,4-dichloro-3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-cyano-N-(2,4-dichloro-3-methylphenyl)piperidine-1-carboxamide
• 别名: 3-cyano-N-(2,4-dichloro-3-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.058503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3332403
• LogD (pH = 7.4): 3.3332314
• Log P: 3.3332405
• 摩尔折射率: 81.2491 cm^3
• 极化性: 30.24854 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.02
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1