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

• ChemBase编号: 545699
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(CC(=O)N)CCCC1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-16-7-2-3-11-20(16)18-9-6-8-17(13-18)15-23-12-5-4-10-19(23)14-21(22)24/h2-3,6-9,11,13,19H,4-5,10,12,14-15H2,1H3,(H2,22,24)
• InChIKey: YKAQAESAUOYTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.641788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4747336
• LogD (pH = 7.4): 1.6367378
• Log P: 3.893476
• 摩尔折射率: 99.1965 cm^3
• 极化性: 39.86726 Å^3
• 极化表面积: 46.33 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: 3.47
• LOG S: -4.51
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5