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

• ChemBase编号: 461197
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(nnnc1C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1nnnc1C
• InChI: InChI=1S/C18H23N5O3/c1-13-19-20-21-23(13)10-17(24)22-7-3-6-18(2,11-22)9-14-4-5-15-16(8-14)26-12-25-15/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: WLVALRNWBVLGGN-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3891146
• LogD (pH = 7.4): 1.3891152
• Log P: 1.3891152
• 摩尔折射率: 107.1501 cm^3
• 极化性: 36.319687 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: 2.17
• LOG S: -4.21
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4