1-cyclobutyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 535156
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(C1CN(C2CCC2)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C23H28N2O2/c1-27-20-13-11-17(12-14-20)21-9-2-3-10-22(21)24-23(26)18-6-5-15-25(16-18)19-7-4-8-19/h2-3,9-14,18-19H,4-8,15-16H2,1H3,(H,24,26)
• InChIKey: GJABBEZHXXGTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclobutyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-cyclobutyl-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83378565
• LogD (pH = 7.4): 1.9929138
• Log P: 4.2531767
• 摩尔折射率: 109.9049 cm^3
• 极化性: 43.521347 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4