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

• ChemBase编号: 623847
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-16-2-3-19(29-16)15-26-13-10-24-22(28)20(26)14-21(27)25-11-6-18(7-12-25)17-4-8-23-9-5-17/h2-5,8-9,18,20H,6-7,10-15H2,1H3,(H,24,28)
• InChIKey: UAYXETLCMSOLPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27831408
• LogD (pH = 7.4): 0.4964523
• Log P: 0.518521
• 摩尔折射率: 109.7494 cm^3
• 极化性: 42.24721 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.75
• LOG S: -2.21
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5