3-fluoro-N-(1-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 488368
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)O)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O3/c1-31-21-6-5-16(13-20(21)29)15-27-11-8-19(9-12-27)28-22(7-10-25-28)26-23(30)17-3-2-4-18(24)14-17/h2-7,10,13-14,19,29H,8-9,11-12,15H2,1H3,(H,26,30)
• InChIKey: DOFURHDKPMPTHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74522895
• LogD (pH = 7.4): 2.4723997
• Log P: 3.0150263
• 摩尔折射率: 128.4724 cm^3
• 极化性: 43.907303 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.92
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5