1-(2-chlorobenzoyl)-4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 653949
• 分子式: C25H22ClFN4O
• 平均质量: 448.9197832
• 单一同位素质量: 448.14661724
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)c2c(Cl)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccccc1Cl)nccc2
• InChI: InChI=1S/C25H22ClFN4O/c26-21-5-2-1-4-20(21)25(32)30-14-11-19(12-15-30)31-23(16-17-7-9-18(27)10-8-17)29-22-6-3-13-28-24(22)31/h1-10,13,19H,11-12,14-16H2
• InChIKey: NGYKBERTFPZSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorobenzoyl)-4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2-chlorobenzoyl)-4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(2-chlorobenzoyl)-4-piperidinyl]-2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4444585
• LogD (pH = 7.4): 4.444989
• Log P: 4.444996
• 摩尔折射率: 122.2375 cm^3
• 极化性: 46.889206 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -6.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4