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

• ChemBase编号: 558554
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O3/c1-15-4-2-5-16(12-15)13-22-8-10-23(11-9-22)21(25)17-14-26-19-7-3-6-18(24)20(17)19/h2,4-5,12,14H,3,6-11,13H2,1H3
• InChIKey: SVVDKVUHCUKIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(3-methylbenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9401147
• LogD (pH = 7.4): 2.5510395
• Log P: 2.5684705
• 摩尔折射率: 101.4473 cm^3
• 极化性: 38.08568 Å^3
• 极化表面积: 53.76 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: 1.99
• LOG S: -3.47
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3