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

• ChemBase编号: 390228
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(noc1CC1CCN(CC1)CCC)CSC
• Canonical SMILES: CCCN1CCC(CC1)Cc1onc(n1)CSC
• InChI: InChI=1S/C13H23N3OS/c1-3-6-16-7-4-11(5-8-16)9-13-14-12(10-18-2)15-17-13/h11H,3-10H2,1-2H3
• InChIKey: CMIXOOYHLMTHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-propylpiperidine
• 别名: 4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8755181
• LogD (pH = 7.4): 0.65659124
• Log P: 2.5240514
• 摩尔折射率: 77.7934 cm^3
• 极化性: 29.475197 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.16
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6