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

• ChemBase编号: 392276
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ncc[nH]1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-2-3-16(28-14)13-25-11-8-23-20(27)17(25)12-18(26)24-9-4-15(5-10-24)19-21-6-7-22-19/h2-3,6-7,15,17H,4-5,8-13H2,1H3,(H,21,22)(H,23,27)
• InChIKey: OJKXYAFDXHTZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(5-methyl-2-furyl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.832652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7106489
• LogD (pH = 7.4): -0.32629967
• Log P: -0.2606989
• 摩尔折射率: 104.3124 cm^3
• 极化性: 39.987785 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.67
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5