N-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}acetamide

• ChemBase编号: 785892
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(CC(=CCC1)CCNC(=O)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O3/c1-13(20)18-7-6-14-3-2-8-19(10-14)11-15-4-5-16-17(9-15)22-12-21-16/h3-5,9H,2,6-8,10-12H2,1H3,(H,18,20)
• InChIKey: YEXGBFXCHTVZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2599276
• LogD (pH = 7.4): 0.49590537
• Log P: 1.1454442
• 摩尔折射率: 85.3852 cm^3
• 极化性: 32.968792 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5