3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 543388
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2C(=O)NCCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-4-2-5-16(12-14)18-13-23-24-19(18)15-7-10-25(11-8-15)21(27)17-6-3-9-22-20(17)26/h2,4-5,12-13,15,17H,3,6-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: LKRDHUMFXPSECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 3-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 3-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.269995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8180486
• LogD (pH = 7.4): 1.8181137
• Log P: 1.8181151
• 摩尔折射率: 105.3711 cm^3
• 极化性: 41.063305 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3