N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

• ChemBase编号: 758854
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(=CCC1)C(NC(=O)C)C
• Canonical SMILES: COc1c(nccc1OC)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(19-13(2)21)14-6-5-9-20(10-14)11-15-17(23-4)16(22-3)7-8-18-15/h6-8,12H,5,9-11H2,1-4H3,(H,19,21)
• InChIKey: CTKKKFUURCVUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)acetamide
• 别名: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.032994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75265366
• LogD (pH = 7.4): 0.15634009
• Log P: 0.1985814
• 摩尔折射率: 89.5294 cm^3
• 极化性: 34.64817 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.46
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6