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

• ChemBase编号: 615564
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(nccc1)c1cc(CN2CC(Cc3c(F)cccc3)(CO)CCC2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)n1cccn1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O/c24-22-9-2-1-7-20(22)15-23(18-28)10-4-12-26(17-23)16-19-6-3-8-21(14-19)27-13-5-11-25-27/h1-3,5-9,11,13-14,28H,4,10,12,15-18H2
• InChIKey: FHVMLAHLRFNEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[3-(1H-pyrazol-1-yl)benzyl]-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): 1.1094071
• LogD (pH = 7.4): 2.849022
• Log P: 4.0341043
• 摩尔折射率: 110.6612 cm^3
• 极化性: 42.723656 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: 3.83
• LOG S: -3.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6