N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase编号: 652179
• 分子式: C24H26F2N4O2
• 平均质量: 440.4856464
• 单一同位素质量: 440.20238253
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(F)ccc2)F)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1F)F)c1ccccc1
• InChI: InChI=1S/C24H26F2N4O2/c1-32-23(17-6-3-2-4-7-17)24(31)28-21-10-13-27-30(21)19-11-14-29(15-12-19)16-18-8-5-9-20(25)22(18)26/h2-10,13,19,23H,11-12,14-16H2,1H3,(H,28,31)
• InChIKey: DXRWJICDKGOVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7780348
• LogD (pH = 7.4): 3.2951481
• Log P: 3.5270982
• 摩尔折射率: 130.3855 cm^3
• 极化性: 44.845387 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6