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

• ChemBase编号: 472230
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)F)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1cc(CN2CCC(CC2)n2nccc2NC(=O)C(C)(C)C)cc(c1)F
• InChI: InChI=1S/C20H26F2N4O/c1-20(2,3)19(27)24-18-4-7-23-26(18)17-5-8-25(9-6-17)13-14-10-15(21)12-16(22)11-14/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3,(H,24,27)
• InChIKey: IPXKERCCHZYKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6716453
• LogD (pH = 7.4): 3.2644975
• Log P: 3.5643268
• 摩尔折射率: 113.2766 cm^3
• 极化性: 38.257305 Å^3
• 极化表面积: 50.16 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: 3.05
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5