1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 510609
• 分子式: C18H26FN7O
• 平均质量: 375.4437432
• 单一同位素质量: 375.21828671
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H26FN7O/c1-14(2)23(3)12-17-20-21-22-26(17)13-18(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)19/h4-7,14H,8-13H2,1-3H3
• InChIKey: UVKJNRIHLHMPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08500028
• LogD (pH = 7.4): 1.0866379
• Log P: 1.1399925
• 摩尔折射率: 115.0369 cm^3
• 极化性: 38.104023 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.28
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5