N-(5-tert-butyl-2-methoxyphenyl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 526974
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)(F)F)C(C)(C)C
• InChI: InChI=1S/C17H24F2N2O2/c1-16(2,3)12-5-6-14(23-4)13(11-12)20-15(22)21-9-7-17(18,19)8-10-21/h5-6,11H,7-10H2,1-4H3,(H,20,22)
• InChIKey: XFIMUWVWLCNZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-methoxyphenyl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methoxyphenyl)-4,4-difluoropiperidine-1-carboxamide
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7818716
• LogD (pH = 7.4): 3.7818577
• Log P: 3.7818718
• 摩尔折射率: 86.1228 cm^3
• 极化性: 32.24917 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3