2-chloro-N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 595144
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O3/c1-31-21-14-16(6-7-20(21)29)15-27-12-9-17(10-13-27)28-22(8-11-25-28)26-23(30)18-4-2-3-5-19(18)24/h2-8,11,14,17,29H,9-10,12-13,15H2,1H3,(H,26,30)
• InChIKey: TVAXJVDWRUONRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(4-hydroxy-3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.935238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9670977
• LogD (pH = 7.4): 2.7341914
• Log P: 3.381269
• 摩尔折射率: 133.0608 cm^3
• 极化性: 46.125065 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.25
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5