4-cyano-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 855438
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C20H21N3O2/c1-25-17-8-6-16(7-9-17)18-4-2-3-5-19(18)22-20(24)23-12-10-15(14-21)11-13-23/h2-9,15H,10-13H2,1H3,(H,22,24)
• InChIKey: BFHXRLNXNQPNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 4-cyano-N-(4'-methoxybiphenyl-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.797717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9453764
• LogD (pH = 7.4): 2.9453747
• Log P: 2.9453764
• 摩尔折射率: 98.3517 cm^3
• 极化性: 38.133904 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3