N-(1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 540840
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H24F2N4O/c1-16-4-2-3-5-20(16)23(30)27-22-8-11-26-29(22)19-9-12-28(13-10-19)15-17-6-7-18(24)14-21(17)25/h2-8,11,14,19H,9-10,12-13,15H2,1H3,(H,27,30)
• InChIKey: QTPBIGMRNHCQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.375205
• LogD (pH = 7.4): 3.8969388
• Log P: 4.132386
• 摩尔折射率: 125.2859 cm^3
• 极化性: 42.200996 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5