1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 838342
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-16(12-25-13-20-21-22-25)23-8-1-2-15(11-23)17-19-7-9-24(17)10-14-3-5-18-6-4-14/h3-7,9,13,15H,1-2,8,10-12H2
• InChIKey: DQZRSLKOONERLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-({2-[1-(1H-tetrazol-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2838737
• LogD (pH = 7.4): -0.39989537
• Log P: -0.36821437
• 摩尔折射率: 107.6249 cm^3
• 极化性: 35.675034 Å^3
• 极化表面积: 94.62 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: 0
• Log P: -0.47
• LOG S: -1.38
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5