N-[(2,6-difluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 685142
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: c1(CNC(=O)C2CCN(CC2)C2CCOCC2)c(F)cccc1F
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1c(F)cccc1F
• InChI: InChI=1S/C18H24F2N2O2/c19-16-2-1-3-17(20)15(16)12-21-18(23)13-4-8-22(9-5-13)14-6-10-24-11-7-14/h1-3,13-14H,4-12H2,(H,21,23)
• InChIKey: DCWIVGTYUCZTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(2,6-difluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.241209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7727331
• LogD (pH = 7.4): -0.63383967
• Log P: 1.6510767
• 摩尔折射率: 88.6098 cm^3
• 极化性: 33.772816 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4