4-(4-chlorophenoxy)-N-(2,2-difluoroethyl)piperidine-4-carboxamide

• ChemBase编号: 340900
• 分子式: C14H17ClF2N2O2
• 平均质量: 318.7467864
• 单一同位素质量: 318.09466191
• SMILES: C1(C(=O)NCC(F)F)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: FC(CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)F
• InChI: InChI=1S/C14H17ClF2N2O2/c15-10-1-3-11(4-2-10)21-14(5-7-18-8-6-14)13(20)19-9-12(16)17/h1-4,12,18H,5-9H2,(H,19,20)
• InChIKey: FKYAPXYDIMEUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(2,2-difluoroethyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(2,2-difluoroethyl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(2,2-difluoroethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.446912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5331569
• LogD (pH = 7.4): -0.5137173
• Log P: 1.3391916
• 摩尔折射率: 74.8861 cm^3
• 极化性: 29.169645 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.03
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4