N-[4-(3-methylphenyl)phenyl]-1-propylpiperidine-4-carboxamide

• ChemBase编号: 457947
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H28N2O/c1-3-13-24-14-11-19(12-15-24)22(25)23-21-9-7-18(8-10-21)20-6-4-5-17(2)16-20/h4-10,16,19H,3,11-15H2,1-2H3,(H,23,25)
• InChIKey: UPIKXWLVJMZMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-propylpiperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-propylpiperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-propyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3623096
• LogD (pH = 7.4): 2.6762965
• Log P: 4.7375593
• 摩尔折射率: 106.0973 cm^3
• 极化性: 41.704807 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.66
• LOG S: -4.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3