N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 822590
• 分子式: C18H27N3OS2
• 平均质量: 365.55648
• 单一同位素质量: 365.1595545
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3OS2/c1-2-24-17-6-4-3-5-16(17)19-18(22)21-11-9-20(10-12-21)15-7-13-23-14-8-15/h3-6,15H,2,7-14H2,1H3,(H,19,22)
• InChIKey: LXMQGDNBMCEFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4388075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5897547
• LogD (pH = 7.4): 2.3292646
• Log P: 2.9057896
• 摩尔折射率: 107.451 cm^3
• 极化性: 40.936134 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4