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

• ChemBase编号: 364995
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C25H34N2O2/c1-20-8-4-5-10-23(20)18-25(28)26(2)19-21-12-15-27(16-13-21)17-14-22-9-6-7-11-24(22)29-3/h4-11,21H,12-19H2,1-3H3
• InChIKey: YNWXSMDJGVOFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9959072
• LogD (pH = 7.4): 2.6569674
• Log P: 4.107695
• 摩尔折射率: 120.1223 cm^3
• 极化性: 46.415417 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7