N-(1-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 793174
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(c(c2)O)cccc3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H29N5O2/c1-16(2)13-23(30)26-22-7-10-24-28(22)18-8-11-27(12-9-18)15-17-14-21(29)19-5-3-4-6-20(19)25-17/h3-7,10,14,16,18H,8-9,11-13,15H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: QXMMVGUFLRJNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[(4-hydroxy-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 10.034881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2151035
• LogD (pH = 7.4): 2.6527565
• Log P: 2.8470714
• 摩尔折射率: 128.2979 cm^3
• 极化性: 46.12259 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.24
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5