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

• ChemBase编号: 782059
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CC2N(Cc3oc(cc3)C)CCNC2=O)C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-16-8-9-17(29-16)15-25-13-11-24-22(28)20(25)14-21(27)26-12-5-3-7-19(26)18-6-2-4-10-23-18/h2,4,6,8-10,19-20H,3,5,7,11-15H2,1H3,(H,24,28)
• InChIKey: VNDXXRIMZLZGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4879471
• LogD (pH = 7.4): 1.098737
• Log P: 1.1155993
• 摩尔折射率: 108.9415 cm^3
• 极化性: 42.24625 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: 1.9
• LOG S: -2.41
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5