1-[3-(5-methylfuran-2-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 503110
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-5-4-10-23-21(16)24-11-13-25(14-12-24)22(26)19-7-3-6-18(15-19)20-9-8-17(2)27-20/h3-10,15H,11-14H2,1-2H3
• InChIKey: KFEVOUDYUNTYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[3-(5-methyl-2-furyl)benzoyl]-4-(3-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): 2.647569
• LogD (pH = 7.4): 3.6916509
• Log P: 3.8067179
• 摩尔折射率: 107.353 cm^3
• 极化性: 40.985214 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3