N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 751304
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(C1N(C)CCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)CC2CCCCN2C)cccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-20-12-5-4-8-15(20)13-17(21)19-11-10-14-7-6-9-16(22-2)18(14)23-3/h6-7,9,15H,4-5,8,10-13H2,1-3H3,(H,19,21)
• InChIKey: DHVFFOZUGZALFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.718132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4435842
• LogD (pH = 7.4): -0.12449874
• Log P: 1.929824
• 摩尔折射率: 91.5972 cm^3
• 极化性: 35.783978 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7