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

• ChemBase编号: 349983
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C26H29FN4O2/c1-18(2)16-19-6-8-20(9-7-19)26(33)30-14-11-23(12-15-30)31-24(10-13-28-31)29-25(32)21-4-3-5-22(27)17-21/h3-10,13,17-18,23H,11-12,14-16H2,1-2H3,(H,29,32)
• InChIKey: ZGBAVZIJMPESEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.522366
• LogD (pH = 7.4): 4.5224347
• Log P: 4.522436
• 摩尔折射率: 139.1492 cm^3
• 极化性: 47.600536 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -7.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5