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

• ChemBase编号: 332062
• 分子式: C24H27F2N3O2
• 平均质量: 427.4868864
• 单一同位素质量: 427.20713356
• SMILES: n1(ncc(c1)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1c(OC)cccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N3O2/c1-31-23-6-3-2-5-22(23)29-15-18(13-27-29)14-28-10-4-9-24(16-28,17-30)12-19-7-8-20(25)11-21(19)26/h2-3,5-8,11,13,15,30H,4,9-10,12,14,16-17H2,1H3
• InChIKey: VKWPJFGBVKWBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(2,4-difluorobenzyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8426193
• LogD (pH = 7.4): 3.5465167
• Log P: 4.019135
• 摩尔折射率: 117.3408 cm^3
• 极化性: 44.906864 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6