1-phenyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-2-one

• ChemBase编号: 770748
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2oc(cc2)C(N2CCCCC2)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H27N3O3/c1-17(23-12-6-3-7-13-23)19-10-11-20(28-19)22(27)24-14-15-25(21(26)16-24)18-8-4-2-5-9-18/h2,4-5,8-11,17H,3,6-7,12-16H2,1H3
• InChIKey: KCDREWKBZJZURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-2-one
• 别名: 1-phenyl-4-{5-[1-(1-piperidinyl)ethyl]-2-furoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43225452
• LogD (pH = 7.4): 1.3350303
• Log P: 2.0646503
• 摩尔折射率: 107.8105 cm^3
• 极化性: 41.149887 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4