N-methyl-1-{[4-(2-methylphenyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 399092
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-16-7-3-4-8-19(16)18-12-10-17(11-13-18)15-23-14-6-5-9-20(23)21(24)22-2/h3-4,7-8,10-13,20H,5-6,9,14-15H2,1-2H3,(H,22,24)
• InChIKey: HNWGVMVWVMGUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[4-(2-methylphenyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-{[4-(2-methylphenyl)phenyl]methyl}piperidine-2-carboxamide
• 别名: N-methyl-1-[(2'-methylbiphenyl-4-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.906927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5099827
• LogD (pH = 7.4): 3.2794898
• Log P: 4.0323286
• 摩尔折射率: 99.4689 cm^3
• 极化性: 39.866997 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4