3-cyano-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 403239
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C22H24N4O2/c1-2-26(20-8-4-3-5-9-20)21(27)18-10-12-19(13-11-18)24-22(28)25-14-6-7-17(15-23)16-25/h3-5,8-13,17H,2,6-7,14,16H2,1H3,(H,24,28)
• InChIKey: FLNOEPMNGMZEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-cyano-N-{4-[ethyl(phenyl)carbamoyl]phenyl}piperidine-1-carboxamide
• 别名: 3-cyano-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.735536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9244885
• LogD (pH = 7.4): 2.9244866
• Log P: 2.9244885
• 摩尔折射率: 109.9963 cm^3
• 极化性: 40.95317 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.82
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4