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

• ChemBase编号: 533847
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c25-17-3-1-16(2-4-17)18-13-19(23-22-18)20(26)24-11-7-15(8-12-24)14-5-9-21-10-6-14/h1-6,9-10,13,15,25H,7-8,11-12H2,(H,22,23)
• InChIKey: NIUHDHJESYOPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-{5-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.135495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1631885
• LogD (pH = 7.4): 2.2689152
• Log P: 2.2784505
• 摩尔折射率: 99.8685 cm^3
• 极化性: 38.699284 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3