4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 525058
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H20FN3O/c21-17-6-4-15(5-7-17)13-16-8-11-23(12-9-16)20(25)18-14-22-24-10-2-1-3-19(18)24/h1-7,10,14,16H,8-9,11-13H2
• InChIKey: ZFOXCGZIFWOYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6596246
• LogD (pH = 7.4): 3.659635
• Log P: 3.6596353
• 摩尔折射率: 106.4527 cm^3
• 极化性: 36.277267 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.17
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3