2-phenyl-1-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 720348
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(14-16-4-2-1-3-5-16)18-8-12-26(13-9-18)22(28)20-15-19(24-25-20)17-6-10-23-11-7-17/h1-7,10-11,15,18,21,27H,8-9,12-14H2,(H,24,25)
• InChIKey: MMKHQEOSENPRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-(1-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 9.310164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1534202
• LogD (pH = 7.4): 2.157097
• Log P: 2.1623883
• 摩尔折射率: 108.6821 cm^3
• 极化性: 42.331333 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5