N-(4-chloro-3-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 548569
• 分子式: C15H17ClFN5O2
• 平均质量: 353.7791832
• 单一同位素质量: 353.10548071
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H17ClFN5O2/c1-10-18-14(20-24-10)9-21-4-6-22(7-5-21)15(23)19-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9H2,1H3,(H,19,23)
• InChIKey: VCYVNCAOHMPYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(4-chloro-3-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.266853
• Log P: 2.2671583
• 摩尔折射率: 89.6425 cm^3
• 极化性: 32.70741 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.921736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.243658

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1