1-cyclohexyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 442238
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(onc1CCNC(=O)C1CN(C2CCCCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)19-21-17(22-25-19)10-11-20-18(24)15-7-6-12-23(13-15)16-8-4-3-5-9-16/h14-16H,3-13H2,1-2H3,(H,20,24)
• InChIKey: FPLQCBKHGMMFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.445161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.492398
• LogD (pH = 7.4): 0.23222826
• Log P: 3.1245315
• 摩尔折射率: 99.03 cm^3
• 极化性: 37.95004 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: 2.33
• LOG S: -3.73
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6