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

• ChemBase编号: 490619
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(onc1CC)c1cc(NC(=O)N2CC(CSC)CCC2)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)c1onc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-16-20-17(24-21-16)14-7-4-8-15(10-14)19-18(23)22-9-5-6-13(11-22)12-25-2/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: UXVXIYMPPQNDQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9353287
• LogD (pH = 7.4): 3.935328
• Log P: 3.935329
• 摩尔折射率: 113.4832 cm^3
• 极化性: 38.71912 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5