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

• ChemBase编号: 626899
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C20H22N6O/c21-19-22-23-24-26(19)14-18(27)25-13-7-12-20(15-25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H2,21,22,24)
• InChIKey: SCAYGNOWPAORRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1873758
• LogD (pH = 7.4): 2.1873763
• Log P: 2.1873763
• 摩尔折射率: 127.1046 cm^3
• 极化性: 39.080685 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4