1-(3-methoxyphenyl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-2-one

• ChemBase编号: 601438
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C2OCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H26N2O4/c1-25-17-6-4-5-16(13-17)23-11-10-22(15-21(23)24)14-18-8-9-20(27-18)19-7-2-3-12-26-19/h4-6,8-9,13,19H,2-3,7,10-12,14-15H2,1H3
• InChIKey: GQJKAOJBEJIKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.525642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9086909
• LogD (pH = 7.4): 2.1243784
• Log P: 2.1279554
• 摩尔折射率: 102.2204 cm^3
• 极化性: 39.677204 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5