1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 770278
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(cnc(c2)OC)Cl)ncc1
• Canonical SMILES: COc1ncc(c(c1)c1nccc(c1)C(=O)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-21-5-7-22(8-6-21)17(23)12-3-4-19-15(9-12)13-10-16(24-2)20-11-14(13)18/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: NQFZENPRHUXFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine
• 别名: 5'-chloro-2'-methoxy-4-[(4-methylpiperazin-1-yl)carbonyl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48189825
• LogD (pH = 7.4): 1.6685088
• Log P: 1.7569196
• 摩尔折射率: 93.0118 cm^3
• 极化性: 36.735615 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3