2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 378105
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)Nc1cccc(c1)CC(=O)N
• InChI: InChI=1S/C17H26N4O2S/c1-24-10-9-21-7-5-14(6-8-21)19-17(23)20-15-4-2-3-13(11-15)12-16(18)22/h2-4,11,14H,5-10,12H2,1H3,(H2,18,22)(H2,19,20,23)
• InChIKey: SKOQPNBBYHJLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-{3-[({1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-(3-{[({1-[2-(methylthio)ethyl]piperidin-4-yl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.489494
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2645595
• LogD (pH = 7.4): -0.5551958
• Log P: 0.75106764
• 摩尔折射率: 100.2012 cm^3
• 极化性: 37.984585 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7