1-[4-(diphenylmethyl)piperazin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 645545
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C20H22N6O/c27-19(15-26-16-21-22-23-26)24-11-13-25(14-12-24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,20H,11-15H2
• InChIKey: BKNMJAFGKPLICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-(diphenylmethyl)-4-(1H-tetrazol-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21948563
• LogD (pH = 7.4): 1.6498446
• Log P: 1.8269374
• 摩尔折射率: 116.1803 cm^3
• 极化性: 39.47007 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5