2-methoxy-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 759311
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-17-8-9-20(30-17)16-26-14-11-19(12-15-26)27-21(10-13-24-27)25-23(28)22(29-2)18-6-4-3-5-7-18/h3-10,13,19,22H,11-12,14-16H2,1-2H3,(H,25,28)
• InChIKey: UBSHTAAWRPQPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17914692
• LogD (pH = 7.4): 1.594353
• Log P: 2.5015023
• 摩尔折射率: 127.4933 cm^3
• 极化性: 44.132153 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.707703

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.06
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6