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

• ChemBase编号: 578162
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(noc1CNC(=O)CCC1N(C)CCCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C14H24N4O2S/c1-18-8-4-3-5-11(18)6-7-13(19)15-9-14-16-12(10-21-2)17-20-14/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: IZOMHKBVJYXXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.851457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2465832
• LogD (pH = 7.4): -0.87070876
• Log P: 1.2446846
• 摩尔折射率: 85.7185 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: 0.65
• LOG S: -2.03
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7