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

• ChemBase编号: 434545
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1([nH]nc(c1)C)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H23F2N3O/c1-13-7-16(22-21-13)10-23-6-2-5-18(11-23,12-24)9-14-3-4-15(19)8-17(14)20/h3-4,7-8,24H,2,5-6,9-12H2,1H3,(H,21,22)
• InChIKey: QYUIQXOVNHMNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67502594
• LogD (pH = 7.4): 2.204924
• Log P: 2.446543
• 摩尔折射率: 90.6723 cm^3
• 极化性: 33.918358 Å^3
• 极化表面积: 52.15 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: 2.29
• LOG S: -2.75
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5