N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 679976
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2c(c(ccc2F)OC)F)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C20H26F2N4O/c1-4-14-11-23-13(2)25-20(14)26-9-7-15(8-10-26)24-12-16-17(21)5-6-18(27-3)19(16)22/h5-6,11,15,24H,4,7-10,12H2,1-3H3
• InChIKey: NKFXDDZVPMEQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44180933
• LogD (pH = 7.4): 2.8319602
• Log P: 3.7534537
• 摩尔折射率: 103.396 cm^3
• 极化性: 38.353363 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 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: -3.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6