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

• ChemBase编号: 383281
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25)
• InChIKey: DEUXYPJVDMMKOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.752654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.235123
• LogD (pH = 7.4): 3.2333841
• Log P: 3.2352624
• 摩尔折射率: 104.7779 cm^3
• 极化性: 39.029587 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5