2-phenyl-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 644286
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O/c32-25(18-20-6-2-1-3-7-20)29-24-11-15-28-31(24)23-12-16-30(17-13-23)19-22-9-4-8-21-10-5-14-27-26(21)22/h1-11,14-15,23H,12-13,16-19H2,(H,29,32)
• InChIKey: NJXLPXBTJMGOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-phenyl-N-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-phenyl-N-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.40998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3474605
• LogD (pH = 7.4): 2.001408
• Log P: 3.471381
• 摩尔折射率: 137.7846 cm^3
• 极化性: 49.625008 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6