4-[(4,5-dimethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 737220
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CN(Cc2oc(c(c2)C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O3/c1-14-9-18(24-15(14)2)12-20-7-8-21(19(22)13-20)11-16-5-4-6-17(10-16)23-3/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: GMDXDIJTIFIMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,5-dimethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(4,5-dimethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(4,5-dimethyl-2-furyl)methyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6194705
• LogD (pH = 7.4): 2.1863775
• Log P: 2.2015417
• 摩尔折射率: 93.9895 cm^3
• 极化性: 35.88241 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.8
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5