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

• ChemBase编号: 652234
• 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)CCOc1ccccc1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O4/c25-14-9-20(27)23-12-7-16(8-13-23)24-18(6-11-21-24)22-19(26)10-15-28-17-4-2-1-3-5-17/h1-6,11,16,25H,7-10,12-15H2,(H,22,26)
• InChIKey: ZITXFCMNOXCYGI-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}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(3-hydroxypropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.467179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15541427
• LogD (pH = 7.4): 0.15548742
• Log P: 0.15548871
• 摩尔折射率: 115.8631 cm^3
• 极化性: 40.002018 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.86
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8