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

• ChemBase编号: 341788
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: n1c(noc1CNC(=O)CN1CCC(C(=O)N)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C13H21N5O3S/c1-22-8-10-16-12(21-17-10)6-15-11(19)7-18-4-2-9(3-5-18)13(14)20/h9H,2-8H2,1H3,(H2,14,20)(H,15,19)
• InChIKey: DJCQHPAPFVEKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3190975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2661161
• LogD (pH = 7.4): -0.9404036
• Log P: -0.81032985
• 摩尔折射率: 84.656 cm^3
• 极化性: 32.077065 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.37
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7