1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine

• ChemBase编号: 504858
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)N1CCN(CC1)C)C2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O/c1-22-7-9-23(10-8-22)18(25)24-6-5-15-16(12-24)21-17(20-15)13-3-2-4-14(19)11-13/h2-4,11H,5-10,12H2,1H3,(H,20,21)
• InChIKey: LRHGIQSEHFAQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperazine
• 别名: 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65816694
• LogD (pH = 7.4): 0.8418593
• Log P: 0.96412534
• 摩尔折射率: 104.4402 cm^3
• 极化性: 36.05607 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.31
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1