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

• ChemBase编号: 846523
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1C)CN(C(=O)C1CCN(CC1)C1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-21(13-17-19-14(2)24-20-17)18(23)15-9-11-22(12-10-15)16-7-5-4-6-8-16/h15-16H,3-13H2,1-2H3
• InChIKey: QXELTSAOHHKPNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3966583
• LogD (pH = 7.4): -0.3687572
• Log P: 2.187551
• 摩尔折射率: 94.9285 cm^3
• 极化性: 36.112045 Å^3
• 极化表面积: 62.47 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: 2.13
• LOG S: -3.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5