{3-[(2,4-difluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 778792
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cc(ncn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-25-17-8-16(21-12-22-17)23-6-2-5-18(10-23,11-24)9-13-3-4-14(19)7-15(13)20/h3-4,7-8,12,24H,2,5-6,9-11H2,1H3
• InChIKey: YNDGOARHSONWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2957964
• LogD (pH = 7.4): 3.3644178
• Log P: 3.3653684
• 摩尔折射率: 92.1563 cm^3
• 极化性: 33.909203 Å^3
• 极化表面积: 58.48 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: 2.94
• LOG S: -4.26
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5