1-[(3,5-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 774942
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-8-15(2)10-17(9-14)11-21-7-6-20(13-19(21)22)12-18-5-4-16(3)23-18/h4-5,8-10H,6-7,11-13H2,1-3H3
• InChIKey: BTHPBTVEEZVMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.295305
• LogD (pH = 7.4): 2.8576896
• Log P: 2.8726344
• 摩尔折射率: 92.5675 cm^3
• 极化性: 35.13028 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4