3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 457358
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-4-3-7-21-16(14)12-22-8-10-23(11-9-22)20(25)15-13-26-18-6-2-5-17(24)19(15)18/h3-4,7,13H,2,5-6,8-12H2,1H3
• InChIKey: RGPNBUYYUNZORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038267
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3064357
• LogD (pH = 7.4): 1.4304274
• Log P: 1.4322698
• 摩尔折射率: 98.7682 cm^3
• 极化性: 37.201973 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3