N-cyclopropyl-2-[4-({[4-(ethylsulfanyl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 506546
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C(=O)(Nc1ccc(SCC)cc1)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H28N4O2S/c1-2-26-17-7-5-15(6-8-17)21-19(25)22-16-9-11-23(12-10-16)13-18(24)20-14-3-4-14/h5-8,14,16H,2-4,9-13H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: SLAMMFGAECOODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[4-(ethylsulfanyl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[4-(ethylsulfanyl)phenyl]carbamoyl}amino)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[4-(ethylthio)phenyl]amino}carbonyl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.590422
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2908239
• LogD (pH = 7.4): 1.1732087
• Log P: 1.3694212
• 摩尔折射率: 107.5169 cm^3
• 极化性: 40.923267 Å^3
• 极化表面积: 73.47 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: 2.37
• LOG S: -3.97
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7