3-(1-methylpiperidin-3-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide

• ChemBase编号: 793424
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(noc1CNC(=O)CCC1CN(CCC1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C14H24N4O2S/c1-18-7-3-4-11(9-18)5-6-13(19)15-8-14-16-12(10-21-2)17-20-14/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: KIXFEPUWQATWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.852339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.173297
• LogD (pH = 7.4): -0.55433005
• Log P: 1.142121
• 摩尔折射率: 85.8483 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7