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

• ChemBase编号: 794311
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: n1c(noc1CNC(=O)C1CN(C2CCOCC2)CCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C16H26N4O3S/c1-24-11-14-18-15(23-19-14)9-17-16(21)12-3-2-6-20(10-12)13-4-7-22-8-5-13/h12-13H,2-11H2,1H3,(H,17,21)
• InChIKey: WKTMGAIYGITKLZ-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-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.700543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0331376
• LogD (pH = 7.4): -1.8364328
• Log P: 0.5175729
• 摩尔折射率: 95.0707 cm^3
• 极化性: 36.304066 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6