N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 525809
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-2-16-6-7-17(23-16)21(26)24-9-3-4-14(12-24)11-22-20(25)15-5-8-18-19(10-15)28-13-27-18/h5-8,10,14,23H,2-4,9,11-13H2,1H3,(H,22,25)
• InChIKey: WOZRJIIMBCYXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.794575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0027966
• LogD (pH = 7.4): 2.002797
• Log P: 2.002797
• 摩尔折射率: 105.222 cm^3
• 极化性: 39.722286 Å^3
• 极化表面积: 83.66 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: 2
• Log P: 0.37
• LOG S: -2.31
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5