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

• ChemBase编号: 580246
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(noc1CNC(=O)C1(CN(CCC1)CC)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1(C)CCCN(C1)CC
• InChI: InChI=1S/C14H24N4O2S/c1-4-18-7-5-6-14(2,10-18)13(19)15-8-12-16-11(9-21-3)17-20-12/h4-10H2,1-3H3,(H,15,19)
• InChIKey: DMRNJSLHELAXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.678895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.952134
• LogD (pH = 7.4): -0.5853634
• Log P: 1.5430413
• 摩尔折射率: 85.8448 cm^3
• 极化性: 32.631218 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.33