2-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 497897
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Cc1ccccc1OC)CC1CCN(CC1)C
• InChI: InChI=1S/C25H34N2O3/c1-26-15-12-21(13-16-26)19-27(17-14-20-8-10-23(29-2)11-9-20)25(28)18-22-6-4-5-7-24(22)30-3/h4-11,21H,12-19H2,1-3H3
• InChIKey: GBJGOWJBUBEQLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25977722
• LogD (pH = 7.4): 1.8743249
• Log P: 3.4366024
• 摩尔折射率: 121.5443 cm^3
• 极化性: 47.226776 Å^3
• 极化表面积: 42.01 Å^2