1-(3-methyl-3-phenylpiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 518600
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(nnnc1)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C15H19N5O/c1-15(13-6-3-2-4-7-13)8-5-9-19(11-15)14(21)10-20-12-16-17-18-20/h2-4,6-7,12H,5,8-11H2,1H3
• InChIKey: VTAPJZYYJLNFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-3-phenylpiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-methyl-3-phenylpiperidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-methyl-3-phenyl-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1982481
• LogD (pH = 7.4): 1.1982483
• Log P: 1.1982483
• 摩尔折射率: 92.3415 cm^3
• 极化性: 30.206972 Å^3
• 极化表面积: 63.91 Å^2