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

• ChemBase编号: 478928
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nccc1)c1ccc(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)n1cccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c24-20-6-5-19(22(25)13-20)14-23(17-29)9-1-11-27(16-23)15-18-3-7-21(8-4-18)28-12-2-10-26-28/h2-8,10,12-13,29H,1,9,11,14-17H2
• InChIKey: IITRZKUXHVDJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(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): 1.3454645
• LogD (pH = 7.4): 3.1048796
• Log P: 4.1768064
• 摩尔折射率: 110.8776 cm^3
• 极化性: 42.37253 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: 3.98
• LOG S: -4.29
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6