{3-[(2,4-difluorophenyl)methyl]-1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 518419
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1c(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)nccc1N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N4O/c1-24(2)17-6-8-22-18(23-17)25-9-3-7-19(12-25,13-26)11-14-4-5-15(20)10-16(14)21/h4-6,8,10,26H,3,7,9,11-13H2,1-2H3
• InChIKey: YFUITYDBLGXNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.528514
• LogD (pH = 7.4): 3.5825636
• Log P: 3.715412
• 摩尔折射率: 99.7542 cm^3
• 极化性: 36.17454 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5