4-{5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 685889
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-17-7-5-14(6-8-17)18-11-19(24-23-18)21(28)25-10-2-4-16(13-25)20(27)15-3-1-9-22-12-15/h1,3,5-9,11-12,16,26H,2,4,10,13H2,(H,23,24)
• InChIKey: JHUVBHAQOKWIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: (1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 9.135158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9828663
• LogD (pH = 7.4): 1.9825977
• Log P: 1.9905185
• 摩尔折射率: 105.1279 cm^3
• 极化性: 40.59468 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.85
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4