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

• ChemBase编号: 794653
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C25H34N2O2/c1-20-8-6-9-21(16-20)17-25(28)26(2)18-22-10-7-14-27(19-22)15-13-23-11-4-5-12-24(23)29-3/h4-6,8-9,11-12,16,22H,7,10,13-15,17-19H2,1-3H3
• InChIKey: OBDYWWAOJKYVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9782744
• LogD (pH = 7.4): 2.597596
• Log P: 4.1492515
• 摩尔折射率: 120.0235 cm^3
• 极化性: 46.415234 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: 4.94
• LOG S: -4.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7