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

• ChemBase编号: 521379
• 分子式: C25H24FN5O
• 平均质量: 429.4893632
• 单一同位素质量: 429.19648863
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H24FN5O/c26-21-8-2-5-19(16-21)25(32)29-23-9-13-28-31(23)22-10-14-30(15-11-22)17-20-6-1-4-18-7-3-12-27-24(18)20/h1-9,12-13,16,22H,10-11,14-15,17H2,(H,29,32)
• InChIKey: HJUNIWLIFLNFSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51055706
• LogD (pH = 7.4): 2.1648636
• Log P: 3.6339176
• 摩尔折射率: 133.9496 cm^3
• 极化性: 47.367645 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.07
• LOG S: -5.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5