N-(1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 364264
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-20-7-5-6-8-21(20)19-26(32)29-16-12-22(13-17-29)30-24(11-15-27-30)28-25(31)14-18-33-23-9-3-2-4-10-23/h2-11,15,22H,12-14,16-19H2,1H3,(H,28,31)
• InChIKey: BOLUKGNEPFGWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0834107
• LogD (pH = 7.4): 3.083484
• Log P: 3.0834851
• 摩尔折射率: 139.2246 cm^3
• 极化性: 48.859108 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.74
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8