4-(4-chlorophenyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 381222
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(noc1C)CN1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H23ClN4O2/c1-14-20-17(21-25-14)13-22-9-11-23(12-10-22)18(24)4-2-3-15-5-7-16(19)8-6-15/h5-8H,2-4,9-13H2,1H3
• InChIKey: MWKQRWCCXIDBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7286546
• LogD (pH = 7.4): 2.754861
• Log P: 2.7552059
• 摩尔折射率: 98.2182 cm^3
• 极化性: 37.268368 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6