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

• ChemBase编号: 437129
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-31-23-9-5-6-20(18-23)19-28-15-11-21(12-16-28)29-24(10-14-26-29)27-25(30)13-17-32-22-7-3-2-4-8-22/h2-10,14,18,21H,11-13,15-17,19H2,1H3,(H,27,30)
• InChIKey: PPFIUFMBFOXHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32099295
• LogD (pH = 7.4): 2.0900068
• Log P: 3.0756316
• 摩尔折射率: 136.2661 cm^3
• 极化性: 48.006695 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.4
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8