1-(3-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpiperazin-2-one

• ChemBase编号: 408882
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)CN(C(C1)C)Cc1oc(nn1)C1CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H19ClN4O2/c1-11-8-22(14-4-2-3-13(18)7-14)16(23)10-21(11)9-15-19-20-17(24-15)12-5-6-12/h2-4,7,11-12H,5-6,8-10H2,1H3
• InChIKey: AGDUVKMXPMPBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.516113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.471298
• LogD (pH = 7.4): 1.4972152
• Log P: 1.4975557
• 摩尔折射率: 91.4256 cm^3
• 极化性: 34.70852 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.78
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4