1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 737142
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(nnnc1)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1cnnn1
• InChI: InChI=1S/C17H21N5O3/c1-17(8-13-3-4-14-15(7-13)25-12-24-14)5-2-6-21(10-17)16(23)9-22-11-18-19-20-22/h3-4,7,11H,2,5-6,8-10,12H2,1H3
• InChIKey: CXXNXAVYGJNJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2660503
• LogD (pH = 7.4): 1.2660505
• Log P: 1.2660505
• 摩尔折射率: 102.7094 cm^3
• 极化性: 34.564865 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4