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

• ChemBase编号: 469902
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H28N4O4/c1-16-5-6-17(30-16)15-26-13-10-24-21(28)18(26)14-20(27)25-11-7-22(29,8-12-25)19-4-2-3-9-23-19/h2-6,9,18,29H,7-8,10-15H2,1H3,(H,24,28)
• InChIKey: KNSHMVDWJIQDKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1229372
• LogD (pH = 7.4): -0.4214117
• Log P: -0.40051645
• 摩尔折射率: 110.8183 cm^3
• 极化性: 42.88765 Å^3
• 极化表面积: 98.91 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: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.19
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5