{3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 365363
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)nc(ncc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O/c1-13-10-22-14(2)23-18(13)24-7-3-6-19(11-24,12-25)9-15-4-5-16(20)8-17(15)21/h4-5,8,10,25H,3,6-7,9,11-12H2,1-2H3
• InChIKey: UHXPZNDPXKZGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4110878
• LogD (pH = 7.4): 4.082566
• Log P: 4.104365
• 摩尔折射率: 95.0452 cm^3
• 极化性: 34.869507 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4