N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 624013
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc(cc3)F)cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C24H28FN5O/c25-19-6-8-22-18(15-19)5-7-20(27-22)16-29-13-10-21(11-14-29)30-23(9-12-26-30)28-24(31)17-3-1-2-4-17/h5-9,12,15,17,21H,1-4,10-11,13-14,16H2,(H,28,31)
• InChIKey: CMDDDTXVEBDTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[(6-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4906989
• LogD (pH = 7.4): 3.147468
• Log P: 3.5301485
• 摩尔折射率: 129.3581 cm^3
• 极化性: 46.275 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: 3.09
• LOG S: -6.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5