N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 364557
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(F)cccc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O/c1-16(15-17-7-5-6-8-19(17)23)26-13-10-18(11-14-26)27-20(9-12-24-27)25-21(28)22(2,3)4/h5-9,12,16,18H,10-11,13-15H2,1-4H3,(H,25,28)
• InChIKey: REONIJOXFZBDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1583769
• LogD (pH = 7.4): 2.8849993
• Log P: 4.126861
• 摩尔折射率: 122.234 cm^3
• 极化性: 42.163662 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6