1-[(3-fluorophenyl)methyl]-4-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazine

• ChemBase编号: 653748
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12n(cnc2cc(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cn1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C19H20FN5O/c1-23-13-22-17-10-15(11-21-18(17)23)19(26)25-7-5-24(6-8-25)12-14-3-2-4-16(20)9-14/h2-4,9-11,13H,5-8,12H2,1H3
• InChIKey: PPBZBNRDGSQTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperazine
• 别名: 6-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.96247375
• LogD (pH = 7.4): 1.6248631
• Log P: 1.6452568
• 摩尔折射率: 97.4118 cm^3
• 极化性: 36.949337 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0