2-(4-methoxyphenyl)-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 386373
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-3-4-8-21(18)17-25-13-5-7-20(16-25)15-24-23(26)14-19-9-11-22(27-2)12-10-19/h3-4,6,8-12,20H,5,7,13-17H2,1-2H3,(H,24,26)
• InChIKey: IANFYVAWPIKLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(2-methylbenzyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.874862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33820033
• LogD (pH = 7.4): 1.812709
• Log P: 3.6369145
• 摩尔折射率: 110.3718 cm^3
• 极化性: 42.80003 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6