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

• ChemBase编号: 397194
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1C)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C21H23N5O/c1-17-22-23-24-26(17)15-20(27)25-14-8-13-21(16-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3
• InChIKey: IAVMKGZHSUWYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4551165
• LogD (pH = 7.4): 2.455117
• Log P: 2.455117
• 摩尔折射率: 127.3716 cm^3
• 极化性: 39.707527 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4