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

• ChemBase编号: 406314
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2nnnc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-16(12-25-13-20-21-22-25)23-7-3-15(4-8-23)17-19-6-9-24(17)11-14-2-1-5-18-10-14/h1-2,5-6,9-10,13,15H,3-4,7-8,11-12H2
• InChIKey: BUWOOBIBRFGNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-3-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-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-({2-[1-(1H-tetrazol-1-ylacetyl)-4-piperidinyl]-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): -1.3528857
• LogD (pH = 7.4): -0.5549548
• Log P: -0.5241218
• 摩尔折射率: 107.7789 cm^3
• 极化性: 35.676693 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: -0.51
• LOG S: -1.34
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5