N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase编号: 838087
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O2/c1-31-23(19-5-3-2-4-6-19)24(30)27-22-11-14-26-29(22)21-12-15-28(16-13-21)17-18-7-9-20(25)10-8-18/h2-11,14,21,23H,12-13,15-17H2,1H3,(H,27,30)
• InChIKey: HWIKBYWXWMQJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(4-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89503115
• LogD (pH = 7.4): 2.661609
• Log P: 3.3843963
• 摩尔折射率: 130.1691 cm^3
• 极化性: 45.1543 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6