1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 731958
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-5-4-8-22-19(16)15-25-11-13-26(14-12-25)21(27)18-7-3-2-6-17(18)20-23-9-10-24-20/h2-10H,11-15H2,1H3,(H,23,24)
• InChIKey: MAFFWUCZCFOHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.354419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0374824
• LogD (pH = 7.4): 2.0941799
• Log P: 2.126352
• 摩尔折射率: 116.011 cm^3
• 极化性: 40.712948 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4