4-phenyl-N-[4-(propylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 731441
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(CC1)c1ccccc1)Nc1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-14-23-21(26)19-8-10-20(11-9-19)24-22(27)25-15-12-18(13-16-25)17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IGTKFQDZXKHOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[4-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-phenyl-N-[4-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• 别名: 4-phenyl-N-{4-[(propylamino)carbonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.835249
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5495985
• LogD (pH = 7.4): 3.5495973
• Log P: 3.5495987
• 摩尔折射率: 109.4244 cm^3
• 极化性: 40.92904 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5