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

• ChemBase编号: 568949
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)Cc1ccc(o1)C
• InChI: InChI=1S/C21H26ClN5O3/c1-15-2-4-17(30-15)14-27-7-6-23-21(29)18(27)12-20(28)26-10-8-25(9-11-26)19-5-3-16(22)13-24-19/h2-5,13,18H,6-12,14H2,1H3,(H,23,29)
• InChIKey: KAKFQFMGQCDRGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.629713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47016853
• LogD (pH = 7.4): 1.1632969
• Log P: 1.1840738
• 摩尔折射率: 114.6307 cm^3
• 极化性: 43.47426 Å^3

Provided by Chembridge

• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.9