2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 425247
• 分子式: C14H25N7O2
• 平均质量: 323.394
• 单一同位素质量: 323.20697308
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Cn1nnnc1N
• InChI: InChI=1S/C14H25N7O2/c15-14-16-17-18-21(14)11-13(22)20-7-4-8-23-12(10-20)9-19-5-2-1-3-6-19/h12H,1-11H2,(H2,15,16,18)
• InChIKey: IFSGPSCWFIVHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 1-{2-oxo-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8167276
• LogD (pH = 7.4): -2.0742278
• Log P: -0.9033344
• 摩尔折射率: 99.1797 cm^3
• 极化性: 32.519863 Å^3
• 极化表面积: 102.4 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: 1
• Log P: -0.26
• LOG S: -2.65
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 4