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

• ChemBase编号: 533300
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)O
• InChI: InChI=1S/C25H30N4O4/c1-32-22-7-8-23(30)19(17-22)18-28-14-10-20(11-15-28)29-24(9-13-26-29)27-25(31)12-16-33-21-5-3-2-4-6-21/h2-9,13,17,20,30H,10-12,14-16,18H2,1H3,(H,27,31)
• InChIKey: BJNJSIYQXLOOPE-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)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-{1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 8.475574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3160869
• LogD (pH = 7.4): 1.3409307
• Log P: 2.2378829
• 摩尔折射率: 138.247 cm^3
• 极化性: 48.614864 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.21
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8