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

• ChemBase编号: 755447
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H19N7O/c25-16(23-9-1-2-14(11-23)17-18-7-8-19-17)10-13-3-5-15(6-4-13)24-12-20-21-22-24/h3-8,12,14H,1-2,9-11H2,(H,18,19)
• InChIKey: YITITLODGGXQST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036988944
• LogD (pH = 7.4): 0.6763057
• Log P: 0.7190323
• 摩尔折射率: 94.9538 cm^3
• 极化性: 35.444683 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4