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

• ChemBase编号: 366129
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O4/c1-27-14-18(25)23-12-9-16(10-13-23)24-17(8-11-21-24)22-20(26)19(28-2)15-6-4-3-5-7-15/h3-8,11,16,19H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: XDMAAEWUJDMQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(2-methoxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-{1-[1-(methoxyacetyl)-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): 0.56992435
• LogD (pH = 7.4): 0.5699911
• Log P: 0.56999403
• 摩尔折射率: 116.0647 cm^3
• 极化性: 40.08094 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.31
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5