2-phenyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 477151
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c25-19-13-18(22-24(19)15-5-2-1-3-6-15)20(26)23-11-8-16(9-12-23)27-17-7-4-10-21-14-17/h1-7,10,13-14,16,22H,8-9,11-12H2
• InChIKey: KFQAFIDAWCPZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 5.216597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17366864
• LogD (pH = 7.4): -0.42087567
• Log P: 0.32724515
• 摩尔折射率: 111.0641 cm^3
• 极化性: 38.129303 Å^3
• 极化表面积: 74.77 Å^2