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

• ChemBase编号: 561962
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-13(22)18-15-4-3-5-16(12-15)20-17(23)19-14-6-8-21(9-7-14)10-11-24-2/h3-5,12,14H,6-11H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: FKGOTDHUMMRPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20738
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8576547
• LogD (pH = 7.4): -0.14829133
• Log P: 1.1579723
• 摩尔折射率: 101.9344 cm^3
• 极化性: 37.975357 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6