{3-[(2,4-difluorophenyl)methyl]-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 367910
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1C)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-3-17-13(2)18(24-23-17)19(27)25-8-4-7-20(11-25,12-26)10-14-5-6-15(21)9-16(14)22/h5-6,9,26H,3-4,7-8,10-12H2,1-2H3,(H,23,24)
• InChIKey: URPPTEFPNOTYEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.016982
• LogD (pH = 7.4): 3.0170736
• Log P: 3.017096
• 摩尔折射率: 100.6695 cm^3
• 极化性: 37.12822 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.75
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4