1-(2,6-dimethylpyridin-4-yl)-4-[3-(1H-imidazol-2-yl)benzoyl]piperazine

• ChemBase编号: 700084
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H23N5O/c1-15-12-19(13-16(2)24-15)25-8-10-26(11-9-25)21(27)18-5-3-4-17(14-18)20-22-6-7-23-20/h3-7,12-14H,8-11H2,1-2H3,(H,22,23)
• InChIKey: BWLPZOZANSGFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(1H-imidazol-2-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(1H-imidazol-2-yl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(1H-imidazol-2-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.624318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61486775
• LogD (pH = 7.4): 0.32027015
• Log P: 1.9608462
• 摩尔折射率: 116.5609 cm^3
• 极化性: 40.238018 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3