methyl 4-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 386661
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(c(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N3O2/c1-30-23(29)16-9-7-15(8-10-16)13-28-11-3-4-17(14-28)22-18(12-26-27-22)21-19(24)5-2-6-20(21)25/h2,5-10,12,17H,3-4,11,13-14H2,1H3,(H,26,27)
• InChIKey: IBBBFVSKOAGFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.244749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1394225
• LogD (pH = 7.4): 2.7593384
• Log P: 4.309726
• 摩尔折射率: 112.5237 cm^3
• 极化性: 43.182774 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5