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

• ChemBase编号: 775216
• 分子式: C21H28F2N4O
• 平均质量: 390.4700264
• 单一同位素质量: 390.22311798
• SMILES: n1c(N2CCC(NCc3cc(c(c(c3)F)OC)F)CC2)cc(nc1C(C)C)C
• Canonical SMILES: COc1c(F)cc(cc1F)CNC1CCN(CC1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C21H28F2N4O/c1-13(2)21-25-14(3)9-19(26-21)27-7-5-16(6-8-27)24-12-15-10-17(22)20(28-4)18(23)11-15/h9-11,13,16,24H,5-8,12H2,1-4H3
• InChIKey: YWPCPJOFPZJBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(3,5-difluoro-4-methoxybenzyl)-1-(2-isopropyl-6-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): -0.14172018
• LogD (pH = 7.4): 2.3779628
• Log P: 4.219767
• 摩尔折射率: 107.5467 cm^3
• 极化性: 40.185535 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: 3.38
• LOG S: -3.92
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6