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

• ChemBase编号: 737641
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC)O
• InChI: InChI=1S/C24H28N4O4/c1-31-19-7-8-21(29)17(15-19)16-27-13-10-18(11-14-27)28-23(9-12-25-28)26-24(30)20-5-3-4-6-22(20)32-2/h3-9,12,15,18,29H,10-11,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: AXLCNWPKIAAAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.475083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37286586
• LogD (pH = 7.4): 1.2844994
• Log P: 2.1809735
• 摩尔折射率: 134.7192 cm^3
• 极化性: 46.75139 Å^3

Provided by Chembridge

• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.59