N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase编号: 601538
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-14-17-8-4-10-19(12-17)23-21(26)24-11-5-9-18(15-24)20(25)13-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13,15H2,(H,23,26)
• InChIKey: ZUILVFFWSBJKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• 别名: N-(3-cyanophenyl)-3-(phenylacetyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.053973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5738423
• LogD (pH = 7.4): 3.5738416
• Log P: 3.5738425
• 摩尔折射率: 101.6136 cm^3
• 极化性: 38.158115 Å^3
• 极化表面积: 73.2 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: 2.83
• LOG S: -4.42
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4