N-({1-[(2,3-dimethoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 780833
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-13(20)18-10-14-6-5-9-19(11-14)12-15-7-4-8-16(21-2)17(15)22-3/h4,6-8H,5,9-12H2,1-3H3,(H,18,20)
• InChIKey: KDKCHFOJNYBACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-dimethoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2,3-dimethoxyphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-{[1-(2,3-dimethoxybenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.391425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0699501
• LogD (pH = 7.4): 0.566034
• Log P: 0.91820693
• 摩尔折射率: 87.7897 cm^3
• 极化性: 33.699165 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6