4-[(5-methylfuran-2-yl)methyl]-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 777785
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H31N5O3/c1-17-4-3-7-24-20(17)16-26-10-12-27(13-11-26)22(29)14-21-23(30)25-8-9-28(21)15-19-6-5-18(2)31-19/h3-7,21H,8-16H2,1-2H3,(H,25,30)
• InChIKey: UYPXZDKJFUAWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.806902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8395484
• LogD (pH = 7.4): 0.3787166
• Log P: 0.41381776
• 摩尔折射率: 118.1455 cm^3
• 极化性: 45.538113 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -0.88
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6