N-(2H-1,3-benzodioxol-5-yl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 766717
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-22-11-9-20-18(22)8-6-15-4-2-3-10-23(15)19(24)21-14-5-7-16-17(12-14)26-13-25-16/h5,7,9,11-12,15H,2-4,6,8,10,13H2,1H3,(H,21,24)
• InChIKey: CNSYDENZQYNZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02

JChem

• 摩尔折射率: 98.2157 cm^3
• 极化性: 37.31855 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.461726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.553197
• LogD (pH = 7.4): 2.2481165
• Log P: 2.286649