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

• ChemBase编号: 691605
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H34N2O3/c1-20-9-4-5-11-22(20)14-16-27-15-8-10-21(18-27)17-26(2)25(28)19-30-24-13-7-6-12-23(24)29-3/h4-7,9,11-13,21H,8,10,14-19H2,1-3H3
• InChIKey: FCFHONCSPXTZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.610453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4867768
• LogD (pH = 7.4): 1.8752074
• Log P: 3.8318155
• 摩尔折射率: 121.2637 cm^3
• 极化性: 47.07606 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8