N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 826708
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(CC(C(=O)NCc2c(c(c(cc2)OC)F)F)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H26F2N2O3/c1-25-16-5-4-13(17(20)18(16)21)11-22-19(24)14-3-2-8-23(12-14)15-6-9-26-10-7-15/h4-5,14-15H,2-3,6-12H2,1H3,(H,22,24)
• InChIKey: OSHJWKSLQFPOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.137912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8051978
• LogD (pH = 7.4): -0.8508062
• Log P: 1.6493129
• 摩尔折射率: 94.919 cm^3
• 极化性: 36.319893 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5