1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 379371
• 分子式: C18H24FN7O
• 平均质量: 373.4278632
• 单一同位素质量: 373.20263664
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H24FN7O/c19-15-3-5-16(6-4-15)24-9-11-25(12-10-24)18(27)14-26-17(20-21-22-26)13-23-7-1-2-8-23/h3-6H,1-2,7-14H2
• InChIKey: SURGBRGRNDKLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12460834
• LogD (pH = 7.4): 0.7362868
• Log P: 0.77240694
• 摩尔折射率: 113.4105 cm^3
• 极化性: 37.388103 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.24
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5