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

• ChemBase编号: 616895
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)OC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-21(2,3)20(27)24-19-7-10-23-26(19)17-8-11-25(12-9-17)14-15-5-6-16(22)13-18(15)28-4/h5-7,10,13,17H,8-9,11-12,14H2,1-4H3,(H,24,27)
• InChIKey: SFTYVWKUPQYDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1811358
• LogD (pH = 7.4): 2.8541372
• Log P: 3.2639537
• 摩尔折射率: 119.5234 cm^3
• 极化性: 41.088097 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5