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

• ChemBase编号: 833389
• 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(c(OC)ccc2)O)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-22-9-5-6-19(25(22)31)18-28-15-11-20(12-16-28)29-23(10-14-26-29)27-24(30)13-17-33-21-7-3-2-4-8-21/h2-10,14,20,31H,11-13,15-18H2,1H3,(H,27,30)
• InChIKey: TUBDZACMMBOLNP-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)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-{1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 8.531316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33563983
• LogD (pH = 7.4): 1.3129315
• Log P: 2.2567704
• 摩尔折射率: 138.247 cm^3
• 极化性: 48.61727 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: 2.58
• LOG S: -5.19
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8