1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 658876
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2CC(c3ncc[nH]3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H19N7O2/c25-16(23-8-2-3-13(10-23)17-18-6-7-19-17)11-26-15-5-1-4-14(9-15)24-12-20-21-22-24/h1,4-7,9,12-13H,2-3,8,10-11H2,(H,18,19)
• InChIKey: GXWZRRDEFWGLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 3-(1H-imidazol-2-yl)-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.868067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35442507
• LogD (pH = 7.4): 0.35886946
• Log P: 0.40159607
• 摩尔折射率: 96.194 cm^3
• 极化性: 36.14781 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.0
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5