N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 352131
• 分子式: C18H26FN3O2S
• 平均质量: 367.4813432
• 单一同位素质量: 367.17297631
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C18H26FN3O2S/c1-12(2)17(23)21-16-10-14(4-5-15(16)19)20-18(24)22-8-6-13(7-9-22)11-25-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: KNHQOCDUEXKBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[4-fluoro-3-(isobutyrylamino)phenyl]-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7452345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.365736
• LogD (pH = 7.4): 3.3657174
• Log P: 3.3657362
• 摩尔折射率: 102.8938 cm^3
• 极化性: 37.975006 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5