2-methyl-N-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide

• ChemBase编号: 652016
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)C(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-14(2)20(26)21-13-18(25)24-10-8-16(9-11-24)19-17(12-22-23-19)15-6-4-3-5-7-15/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: FTZSOYOSRFPMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-oxo-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.009024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6198821
• LogD (pH = 7.4): 1.6199468
• Log P: 1.6199486
• 摩尔折射率: 101.8279 cm^3
• 极化性: 40.029648 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5