N-[2-(methylsulfanyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 845418
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H25N3O2S/c1-23-16-5-3-2-4-15(16)18-17(21)20-10-8-19(9-11-20)14-6-12-22-13-7-14/h2-5,14H,6-13H2,1H3,(H,18,21)
• InChIKey: ZKKDDOYEDLFIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-[2-(methylthio)phenyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50300485
• LogD (pH = 7.4): 1.22474
• Log P: 1.7612855
• 摩尔折射率: 96.6756 cm^3
• 极化性: 36.725143 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3