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

• ChemBase编号: 412440
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-30-22-9-5-19(6-10-22)23-20(14-26-27-23)15-28-12-2-11-24(16-28,17-29)13-18-3-7-21(25)8-4-18/h3-10,14,29H,2,11-13,15-17H2,1H3,(H,26,27)
• InChIKey: JCAYFPQDTGTLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0149826
• LogD (pH = 7.4): 2.6754308
• Log P: 4.1278744
• 摩尔折射率: 117.2143 cm^3
• 极化性: 45.913654 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.44
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6