2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 659150
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(nnnc1C)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C16H21N5O/c1-13-17-18-19-21(13)11-15(22)20-10-6-9-16(2,12-20)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3
• InChIKey: DPTNYRSRWZMZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 3-methyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3213125
• LogD (pH = 7.4): 1.321313
• Log P: 1.321313
• 摩尔折射率: 96.7822 cm^3
• 极化性: 31.96623 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3