1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 613272
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c(c(c(cc2)OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H25F2N3O/c1-12(2)15-10-16(23-22-15)13-6-8-24(9-7-13)11-14-4-5-17(25-3)19(21)18(14)20/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,22,23)
• InChIKey: ZXFQJVCHGXRESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(2,3-difluoro-4-methoxybenzyl)-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.083802
• LogD (pH = 7.4): 3.602393
• Log P: 3.8346882
• 摩尔折射率: 95.7171 cm^3
• 极化性: 35.7978 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.2
• LOG S: -3.47
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5