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

• ChemBase编号: 686906
• 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)CCO)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: OCCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O4/c1-28-19(15-5-3-2-4-6-15)20(27)22-17-7-11-21-24(17)16-8-12-23(13-9-16)18(26)10-14-25/h2-7,11,16,19,25H,8-10,12-14H2,1H3,(H,22,27)
• InChIKey: MTABDSXKOUJFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.70731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16381054
• LogD (pH = 7.4): 0.16387735
• Log P: 0.16388027
• 摩尔折射率: 116.0129 cm^3
• 极化性: 40.010395 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.79
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7