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

• ChemBase编号: 415426
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-16(12-25-13-20-21-22-25)23-8-4-14(5-9-23)17-19-7-10-24(17)11-15-3-1-2-6-18-15/h1-3,6-7,10,13-14H,4-5,8-9,11-12H2
• InChIKey: VNKRQWPPJRPZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-2-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-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-({2-[1-(1H-tetrazol-1-ylacetyl)piperidin-4-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): -1.1968036
• LogD (pH = 7.4): -0.47155118
• Log P: -0.44264993
• 摩尔折射率: 107.2567 cm^3
• 极化性: 35.67754 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