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

• ChemBase编号: 489770
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)Cl)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H26ClFN4O/c1-20(2,3)19(27)24-18-6-9-23-26(18)16-7-10-25(11-8-16)13-14-4-5-15(22)12-17(14)21/h4-6,9,12,16H,7-8,10-11,13H2,1-3H3,(H,24,27)
• InChIKey: QLTNEGBWUJBTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2-chloro-4-fluorobenzyl)-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): 2.239095
• LogD (pH = 7.4): 3.777219
• Log P: 4.0256696
• 摩尔折射率: 117.865 cm^3
• 极化性: 40.457924 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: 3.62
• LOG S: -5.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5