N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 550521
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-19-6-5-7-20(26-19)18-28-15-11-21(12-16-28)29-23(10-14-25-29)27-24(30)13-17-31-22-8-3-2-4-9-22/h2-10,14,21H,11-13,15-18H2,1H3,(H,27,30)
• InChIKey: SZLPEWJFJSABAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3027541
• LogD (pH = 7.4): 1.9109551
• Log P: 2.2284725
• 摩尔折射率: 131.7153 cm^3
• 极化性: 46.356102 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8