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

• ChemBase编号: 375868
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(C(=O)N2CCN(c3ncccc3C)CC2)Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N3O2/c1-14-5-4-8-20-18(14)21-9-11-22(12-10-21)19(23)17-13-15-6-2-3-7-16(15)24-17/h2-8,17H,9-13H2,1H3
• InChIKey: MPBGNTOCNKIABV-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)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.671891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6551079
• LogD (pH = 7.4): 2.6991906
• Log P: 2.8142583
• 摩尔折射率: 93.0227 cm^3
• 极化性: 35.24364 Å^3
• 极化表面积: 45.67 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: 1.87
• LOG S: -3.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2