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

• ChemBase编号: 387657
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H28N4O3/c1-17-6-3-4-8-20(17)24(30)26-22-10-13-25-28(22)19-11-14-27(15-12-19)16-18-7-5-9-21(31-2)23(18)29/h3-10,13,19,29H,11-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: HTDIYBWWVZKGPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.530845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27860755
• LogD (pH = 7.4): 1.9275186
• Log P: 2.8709362
• 摩尔折射率: 133.2972 cm^3
• 极化性: 45.992466 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: 2.31
• LOG S: -4.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5