1-[6-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 642361
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2ncc(C(=O)C)cc2)CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H23N5O/c1-17(27)19-4-7-21(23-14-19)25-12-10-24(11-13-25)15-18-2-5-20(6-3-18)26-9-8-22-16-26/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: SIBBNVYAAHLCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-(6-{4-[4-(1H-imidazol-1-yl)benzyl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37075734
• LogD (pH = 7.4): 2.1691768
• Log P: 2.3504796
• 摩尔折射率: 117.6571 cm^3
• 极化性: 40.995953 Å^3
• 极化表面积: 54.26 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: 1.94
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5