2-fluoro-N-(1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 397772
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O3/c24-21-9-2-1-8-20(21)23(31)27-18-12-26-29(13-18)15-22(30)28-11-5-7-19(14-28)32-16-17-6-3-4-10-25-17/h1-4,6,8-10,12-13,19H,5,7,11,14-16H2,(H,27,31)
• InChIKey: XWMFMZIQIBHBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2-fluoro-N-(1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}pyrazol-4-yl)benzamide
• 别名: 2-fluoro-N-(1-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.051791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7527907
• LogD (pH = 7.4): 1.7608424
• Log P: 1.7609471
• 摩尔折射率: 128.5997 cm^3
• 极化性: 44.057392 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.09
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7