N-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 595495
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H23FN4O2/c1-16-5-2-3-8-20(16)22(29)26-21-9-12-25-28(21)19-10-13-27(14-11-19)23(30)17-6-4-7-18(24)15-17/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,26,29)
• InChIKey: LRHKVJPEJCIFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3462095
• LogD (pH = 7.4): 3.346279
• Log P: 3.3462799
• 摩尔折射率: 125.3986 cm^3
• 极化性: 42.091084 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4