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

• ChemBase编号: 484268
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(onc1C)CC1CCN(C(=O)Nc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-18-16(23-20-12)10-13-6-8-21(9-7-13)17(22)19-14-4-3-5-15(11-14)24-2/h3-5,11,13H,6-10H2,1-2H3,(H,19,22)
• InChIKey: BGJQBUMESBIJNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1115732
• LogD (pH = 7.4): 3.1115732
• Log P: 3.1115737
• 摩尔折射率: 98.2025 cm^3
• 极化性: 36.115185 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4