N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide

• ChemBase编号: 474450
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)NC2CCN(CC2)CCSC)c2nccnc2ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H22N4OS/c1-23-12-11-21-9-5-13(6-10-21)20-17(22)14-3-2-4-15-16(14)19-8-7-18-15/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,22)
• InChIKey: WHZXKJVPYWFLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8007975
• LogD (pH = 7.4): -0.08285551
• Log P: 1.19257
• 摩尔折射率: 94.0025 cm^3
• 极化性: 37.490963 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5