2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 391000
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15-12-19(24)14-20(26-15)21(25)23-10-8-22(9-11-23)18-7-6-16-4-2-3-5-17(16)13-18/h2-5,12,14,18H,6-11,13H2,1H3
• InChIKey: CIKVCICHTSRJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9858398
• LogD (pH = 7.4): 2.3287585
• Log P: 2.4657664
• 摩尔折射率: 103.674 cm^3
• 极化性: 38.62663 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2