1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 420503
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cccc3)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H25N5O2/c31-24-14-20(27-23-6-2-1-5-21(23)24)16-30-13-3-4-18(15-30)25(32)28-19-9-7-17(8-10-19)22-11-12-26-29-22/h1-2,5-12,14,18H,3-4,13,15-16H2,(H,26,29)(H,27,31)(H,28,32)
• InChIKey: ZLRHDXVJDHENEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(4-hydroxy-2-quinolinyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.045413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4504145
• LogD (pH = 7.4): 3.0506566
• Log P: 3.3849342
• 摩尔折射率: 125.187 cm^3
• 极化性: 49.815685 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: 4.34
• LOG S: -5.0
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5