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

• ChemBase编号: 463612
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nn(cn1)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C21H24N6O/c28-20(11-12-27-17-22-23-24-27)25-13-15-26(16-14-25)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,21H,11-16H2
• InChIKey: XJVZWAFNZVOQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38030434
• LogD (pH = 7.4): 1.8587627
• Log P: 2.06395
• 摩尔折射率: 120.8797 cm^3
• 极化性: 41.311768 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6