3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 439414
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3/c1-17(8-12-3-4-13-14(7-12)24-11-23-13)5-2-6-21(9-17)16(22)15-18-10-19-20-15/h3-4,7,10H,2,5-6,8-9,11H2,1H3,(H,18,19,20)
• InChIKey: NKHKCHNUFMOBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.1651454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.978678
• LogD (pH = 7.4): 0.9542061
• Log P: 2.0613935
• 摩尔折射率: 88.7431 cm^3
• 极化性: 33.36562 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.83
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3