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

• ChemBase编号: 650773
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)n1c(Cc2ccc(cc2)F)nc2c1nccc2)C
• InChI: InChI=1S/C23H27FN4/c1-17(2)9-13-27-14-10-20(11-15-27)28-22(16-18-5-7-19(24)8-6-18)26-21-4-3-12-25-23(21)28/h3-9,12,20H,10-11,13-16H2,1-2H3
• InChIKey: PDOXDKNXCBQQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(3-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 2-(4-fluorobenzyl)-3-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-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): 0.915144
• LogD (pH = 7.4): 2.5044498
• Log P: 4.1211286
• 摩尔折射率: 111.6092 cm^3
• 极化性: 42.99333 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.15
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5