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

• ChemBase编号: 861447
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H27N5O2/c1-33-23-10-3-2-9-22(23)26(32)29-24-11-15-28-31(24)21-12-16-30(17-13-21)18-20-7-4-6-19-8-5-14-27-25(19)20/h2-11,14-15,21H,12-13,16-18H2,1H3,(H,29,32)
• InChIKey: WKJMEHOPRBJVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21023442
• LogD (pH = 7.4): 1.8645735
• Log P: 3.3335443
• 摩尔折射率: 140.1964 cm^3
• 极化性: 50.253815 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.93
• LOG S: -5.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5