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

• ChemBase编号: 533489
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-20(24-9-8-21(2)33-24)11-16-29-17-12-22(13-18-29)30-25(10-15-27-30)28-26(31)14-19-32-23-6-4-3-5-7-23/h3-10,15,20,22H,11-14,16-19H2,1-2H3,(H,28,31)
• InChIKey: OVXIHLPSSUMZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4693575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27623218
• LogD (pH = 7.4): 1.9048754
• Log P: 3.435406
• 摩尔折射率: 141.3251 cm^3
• 极化性: 49.57052 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.96
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 10