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

• ChemBase编号: 383790
• 分子式: C25H24FN5O
• 平均质量: 429.4893632
• 单一同位素质量: 429.19648863
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H24FN5O/c26-20-6-3-5-19(16-20)25(32)29-24-10-13-27-31(24)22-11-14-30(15-12-22)17-21-9-8-18-4-1-2-7-23(18)28-21/h1-10,13,16,22H,11-12,14-15,17H2,(H,29,32)
• InChIKey: LDMSZTRPEZHCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5584894
• LogD (pH = 7.4): 3.2563882
• Log P: 3.7153895
• 摩尔折射率: 133.4274 cm^3
• 极化性: 47.367737 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: -5.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5