1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 782266
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(C(=O)N2CCN(Cc3ncccc3C)CC2)Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-5-4-8-21-17(15)14-22-9-11-23(12-10-22)20(24)19-13-16-6-2-3-7-18(16)25-19/h2-8,19H,9-14H2,1H3
• InChIKey: CSDBKMLGBPHWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.672151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6821836
• LogD (pH = 7.4): 2.1246629
• Log P: 2.1346257
• 摩尔折射率: 96.3011 cm^3
• 极化性: 37.469566 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3