1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazine

• ChemBase编号: 540790
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-10-19(11-15(2)22-14)23-6-8-24(9-7-23)21(25)17-4-5-20-18(13-17)12-16(3)26-20/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: XCWLXDQEVAIRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methyl-1-benzofuran-5-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(2-methyl-1-benzofuran-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50182706
• LogD (pH = 7.4): 0.80115783
• Log P: 2.4132307
• 摩尔折射率: 102.4953 cm^3
• 极化性: 39.30217 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2