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

• ChemBase编号: 737603
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(CC(=CCC1)CNC(=O)COC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCC(=O)NCC1=CCCN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O4/c1-21-11-17(20)18-8-14-3-2-6-19(10-14)9-13-4-5-15-16(7-13)23-12-22-15/h3-5,7H,2,6,8-12H2,1H3,(H,18,20)
• InChIKey: FACTUMOKUTVFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3968867
• LogD (pH = 7.4): 0.27490684
• Log P: 0.68266135
• 摩尔折射率: 87.0836 cm^3
• 极化性: 33.67472 Å^3
• 极化表面积: 60.03 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: 0.71
• LOG S: -2.13
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6