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

• ChemBase编号: 687543
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(C)ccc1n1cccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O/c1-19-4-9-23(28-13-3-11-26-28)21(14-19)16-27-12-2-10-24(17-27,18-29)15-20-5-7-22(25)8-6-20/h3-9,11,13-14,29H,2,10,12,15-18H2,1H3
• InChIKey: KAUKPKBUNFOVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2723453
• LogD (pH = 7.4): 2.7817135
• Log P: 4.547526
• 摩尔折射率: 115.7024 cm^3
• 极化性: 44.486538 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: 4.33
• LOG S: -4.25
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6