1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 640868
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-7-8-18-17(13-14)16(3)20(26-18)21(25)24-11-9-23(10-12-24)19-6-4-5-15(2)22-19/h4-8,13H,9-12H2,1-3H3
• InChIKey: KHBVEHUHNYHRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1131086
• LogD (pH = 7.4): 3.4181373
• Log P: 3.6236007
• 摩尔折射率: 103.0275 cm^3
• 极化性: 39.314407 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: 3.06
• LOG S: -5.95
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2