4-cyano-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 684957
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C15H19N3O2/c1-11-9-13(20-2)3-4-14(11)17-15(19)18-7-5-12(10-16)6-8-18/h3-4,9,12H,5-8H2,1-2H3,(H,17,19)
• InChIKey: MYLCTNAIGCNYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8115724
• LogD (pH = 7.4): 1.8115723
• Log P: 1.8115724
• 摩尔折射率: 78.2567 cm^3
• 极化性: 28.956648 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.35
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2