3-fluoro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 455535
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)O
• InChI: InChI=1S/C19H25FN4O2/c1-2-17(25)13-23-10-7-16(8-11-23)24-18(6-9-21-24)22-19(26)14-4-3-5-15(20)12-14/h3-6,9,12,16-17,25H,2,7-8,10-11,13H2,1H3,(H,22,26)
• InChIKey: RHOLWRQXSHULBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.064788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.224825
• LogD (pH = 7.4): 0.34424302
• Log P: 2.000785
• 摩尔折射率: 110.6508 cm^3
• 极化性: 37.340847 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6