2-[4-({[1-(2-fluorophenyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 358947
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(Nc1ccc(CC(=O)NC)cc1)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c1-23-20(27)14-15-6-8-16(9-7-15)24-21(28)25-17-10-12-26(13-11-17)19-5-3-2-4-18(19)22/h2-9,17H,10-14H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: CBWFENIUGCCSTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543707
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.216165
• LogD (pH = 7.4): 2.216196
• Log P: 2.2161968
• 摩尔折射率: 108.6869 cm^3
• 极化性: 40.120205 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5