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

• ChemBase编号: 749475
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(nc(ccn1)NC)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)NC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N4O/c1-21-16-5-7-22-17(23-16)24-8-2-6-18(11-24,12-25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9,25H,2,6,8,10-12H2,1H3,(H,21,22,23)
• InChIKey: KOBWUSPCTKFHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(methylamino)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: 2
• LogD (pH = 5.5): 1.8536061
• LogD (pH = 7.4): 2.9223866
• Log P: 3.080146
• 摩尔折射率: 95.5194 cm^3
• 极化性: 34.345924 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 4.0
• LOG S: -5.16
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5