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

• ChemBase编号: 630044
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1C(C)C)N1CCN(C2CCN(C(=O)CCC)CC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-5-16(24)22-8-6-15(7-9-22)21-10-12-23(13-11-21)18-19-17(14(2)3)25-20-18/h14-15H,4-13H2,1-3H3
• InChIKey: AYLIDHKCUYUHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(1-butyrylpiperidin-4-yl)-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20212078
• LogD (pH = 7.4): 1.773015
• Log P: 2.050613
• 摩尔折射率: 99.6911 cm^3
• 极化性: 37.257328 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5