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

• ChemBase编号: 505477
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(noc1CNC(=O)C1CCN(CC1)C(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H24N4O2S/c1-10(2)18-6-4-11(5-7-18)14(19)15-8-13-16-12(9-21-3)17-20-13/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: NCGHQKYTUCZXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2567215
• LogD (pH = 7.4): -0.84452015
• Log P: 1.217682
• 摩尔折射率: 85.9166 cm^3
• 极化性: 32.631218 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: 0.76
• LOG S: -2.13
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6