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

• ChemBase编号: 457933
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(Cc3ccccc3)(CC2)CO)cc(cc1)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H30FN3O/c1-19-14-20(2)29(27-19)24-9-8-23(26)15-22(24)17-28-12-10-25(18-30,11-13-28)16-21-6-4-3-5-7-21/h3-9,14-15,30H,10-13,16-18H2,1-2H3
• InChIKey: UIKMKLGAEDDQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3513519
• LogD (pH = 7.4): 3.1068625
• Log P: 4.2091284
• 摩尔折射率: 120.5564 cm^3
• 极化性: 46.249638 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: 4.57
• LOG S: -4.03
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6