1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 324457
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H22FN5O/c1-21-13-19-20-16(21)5-6-17(24)23-9-7-22(8-10-23)12-14-3-2-4-15(18)11-14/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: YFKAVLURSRAQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4671168
• LogD (pH = 7.4): 0.38529295
• Log P: 0.42063183
• 摩尔折射率: 91.9544 cm^3
• 极化性: 34.04034 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5