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

• ChemBase编号: 634725
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CC1CCCCN1C)CC
• InChI: InChI=1S/C19H30N2O2/c1-4-21(15-16-10-6-7-12-18(16)23-5-2)19(22)14-17-11-8-9-13-20(17)3/h6-7,10,12,17H,4-5,8-9,11,13-15H2,1-3H3
• InChIKey: PVLQJNGSPNIYOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59443456
• LogD (pH = 7.4): 0.82391745
• Log P: 2.736126
• 摩尔折射率: 94.7729 cm^3
• 极化性: 36.95271 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7