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

• ChemBase编号: 564903
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2c(O)cccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C23H26N4O2/c1-17-6-2-4-8-20(17)23(29)25-22-10-13-24-27(22)19-11-14-26(15-12-19)16-18-7-3-5-9-21(18)28/h2-10,13,19,28H,11-12,14-16H2,1H3,(H,25,29)
• InChIKey: OBIJYUYKCHYTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.271397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31483564
• LogD (pH = 7.4): 1.83646
• Log P: 2.6058757
• 摩尔折射率: 126.834 cm^3
• 极化性: 43.474346 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -5.09
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5