1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 513358
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(nnc1)CC1CCN(C(=O)Cn2nnnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O/c26-17(11-24-12-19-21-22-24)23-8-6-14(7-9-23)10-16-20-18-13-25(16)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2
• InChIKey: WPXLKARHGYUODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14526767
• LogD (pH = 7.4): -0.14481996
• Log P: -0.14481425
• 摩尔折射率: 120.2114 cm^3
• 极化性: 36.353737 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: 0.38
• LOG S: -2.1
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5