N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 780750
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O/c1-17-7-3-4-11-22(17)21-10-5-8-19(13-21)15-24-12-6-9-20(16-24)14-23-18(2)25/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,23,25)
• InChIKey: UIIHZHGSOFGIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[(2'-methylbiphenyl-3-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.177246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3542715
• LogD (pH = 7.4): 1.8920413
• Log P: 3.6074712
• 摩尔折射率: 104.3229 cm^3
• 极化性: 41.714275 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: 3.43
• LOG S: -4.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5