N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 381876
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CCC(=O)c2ccccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCCC1c1ccc(cc1)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H27FN4O3/c27-21-11-9-19(10-12-21)23-8-4-5-15-31(23)26(34)18-30-17-22(16-28-30)29-25(33)14-13-24(32)20-6-2-1-3-7-20/h1-3,6-7,9-12,16-17,23H,4-5,8,13-15,18H2,(H,29,33)
• InChIKey: DSLMCBQZQIZKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.113602
• LogD (pH = 7.4): 3.113603
• Log P: 3.113619
• 摩尔折射率: 138.8762 cm^3
• 极化性: 47.98743 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.56
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8