3-fluoro-N-[1-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 532409
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#CCCO)cc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2/c27-23-6-3-5-22(18-23)26(33)29-25-11-14-28-31(25)24-12-15-30(16-13-24)19-21-9-7-20(8-10-21)4-1-2-17-32/h3,5-11,14,18,24,32H,2,12-13,15-17,19H2,(H,29,33)
• InChIKey: RKNVCAOVFMHUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.069888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6132501
• LogD (pH = 7.4): 2.3679538
• Log P: 3.4714184
• 摩尔折射率: 137.2311 cm^3
• 极化性: 47.63752 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.53
• LOG S: -6.37
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8