1-(4-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}piperidin-1-yl)butan-1-one

• ChemBase编号: 679365
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1CNC1CCN(C(=O)CCC)CC1)C1CCCCC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-6-17(23)22-11-9-15(10-12-22)19-13-16-20-18(21-24-16)14-7-4-3-5-8-14/h14-15,19H,2-13H2,1H3
• InChIKey: PKHYVAUUQPZCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}piperidin-1-yl)butan-1-one
• 别名: 1-butyryl-N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6409567
• LogD (pH = 7.4): 2.1560187
• Log P: 2.3884113
• 摩尔折射率: 94.0259 cm^3
• 极化性: 36.111137 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.39
• LOG S: -3.68
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6