2-methoxy-N-{1-[1-(3-methoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 479131
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COCCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C21H28N4O4/c1-28-15-11-19(26)24-13-9-17(10-14-24)25-18(8-12-22-25)23-21(27)20(29-2)16-6-4-3-5-7-16/h3-8,12,17,20H,9-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: LGGWUAPINMIIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.806937
• LogD (pH = 7.4): 0.80700386
• Log P: 0.8070068
• 摩尔折射率: 120.7641 cm^3
• 极化性: 41.916023 Å^3
• 极化表面积: 85.69 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: 0.22
• LOG S: -3.91
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6