1-cyclopentyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 747979
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: N1(CC(C(=O)NCc2nc(no2)CSC)CCC1=O)C1CCCC1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O3S/c1-24-10-13-18-14(23-19-13)8-17-16(22)11-6-7-15(21)20(9-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: ASBCEKHTSPPOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.619788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9986588
• LogD (pH = 7.4): 0.99865675
• Log P: 0.99865913
• 摩尔折射率: 92.6339 cm^3
• 极化性: 35.319702 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.11
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6