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

• ChemBase编号: 462273
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(Nc1ccc(C(=O)NCCC)cc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)NC1CCN(CC1)CCSC
• InChI: InChI=1S/C19H30N4O2S/c1-3-10-20-18(24)15-4-6-16(7-5-15)21-19(25)22-17-8-11-23(12-9-17)13-14-26-2/h4-7,17H,3,8-14H2,1-2H3,(H,20,24)(H2,21,22,25)
• InChIKey: FYEGZHRSLUHESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960991
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1417185
• LogD (pH = 7.4): 0.5676447
• Log P: 1.8739086
• 摩尔折射率: 110.3191 cm^3
• 极化性: 41.449802 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.27
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 8