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

• ChemBase编号: 326058
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(on1)CNC(=O)C1CCN(CC1)C1CCCCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c26-19(14-7-11-25(12-8-14)15-5-2-1-3-6-15)22-13-16-23-18(24-27-16)17-20-9-4-10-21-17/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,22,26)
• InChIKey: AYMGNKKAFWKYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.833315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3783463
• LogD (pH = 7.4): -0.44063687
• Log P: 2.2183745
• 摩尔折射率: 123.0091 cm^3
• 极化性: 38.529022 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5