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

• ChemBase编号: 568038
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3/c25-20-5-2-4-19(16-20)24(31)27-23-7-10-26-29(23)21-8-11-28(12-9-21)17-18-3-1-6-22(15-18)32-14-13-30/h1-7,10,15-16,21,30H,8-9,11-14,17H2,(H,27,31)
• InChIKey: CSKWQUPIXGUSID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12203658
• LogD (pH = 7.4): 1.647341
• Log P: 2.6284895
• 摩尔折射率: 132.7838 cm^3
• 极化性: 45.756977 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.08
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8