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

• ChemBase编号: 371291
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1COC)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-23-12-16-19-15(20-24-16)11-18-17(22)13-7-9-21(10-8-13)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: SJHSSCPPAUUGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.965506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2241113
• LogD (pH = 7.4): -1.2864071
• Log P: 1.3726102
• 摩尔折射率: 91.7366 cm^3
• 极化性: 35.068016 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6