{3-[(2-fluorophenyl)methyl]-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 519050
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(nc1c1ccccc1)C)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN3O/c1-27-15-21(23(26-27)19-8-3-2-4-9-19)16-28-13-7-12-24(17-28,18-29)14-20-10-5-6-11-22(20)25/h2-6,8-11,15,29H,7,12-14,16-18H2,1H3
• InChIKey: UARAOQUVHOIDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.466823
• LogD (pH = 7.4): 3.2014856
• Log P: 4.4092216
• 摩尔折射率: 125.9671 cm^3
• 极化性: 45.174763 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.86
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6