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

• ChemBase编号: 584014
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C25H34N2O2/c1-20-7-4-5-9-23(20)17-25(28)26(2)18-22-8-6-15-27(19-22)16-14-21-10-12-24(29-3)13-11-21/h4-5,7,9-13,22H,6,8,14-19H2,1-3H3
• InChIKey: XXAPAYKKSLXEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-methylphenyl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-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): 0.8851515
• LogD (pH = 7.4): 2.409245
• Log P: 4.1492515
• 摩尔折射率: 120.0235 cm^3
• 极化性: 46.413864 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: 4.89
• LOG S: -4.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7