3-[2-(2,6-difluorophenyl)ethyl]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 533011
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCC(C1)CCc1c(F)cccc1F)C
• InChI: InChI=1S/C17H24F2N2O/c1-12(2)20-17(22)21-10-4-5-13(11-21)8-9-14-15(18)6-3-7-16(14)19/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,20,22)
• InChIKey: YPRFOBVMYHIJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-N-isopropylpiperidine-1-carboxamide
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-N-isopropyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.02378
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6042612
• LogD (pH = 7.4): 3.6042614
• Log P: 3.6042614
• 摩尔折射率: 83.3435 cm^3
• 极化性: 31.484396 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4