4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 354332
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)OCCO3)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C21H24N2O5/c1-25-17-5-3-4-16(11-17)23-7-6-22(14-21(23)24)13-15-10-19-20(12-18(15)26-2)28-9-8-27-19/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: LXWLJFWIMMSKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527803
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5993952
• LogD (pH = 7.4): 1.7155573
• Log P: 1.7172589
• 摩尔折射率: 103.9933 cm^3
• 极化性: 40.478573 Å^3
• 极化表面积: 60.47 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: 0
• Log P: 2.21
• LOG S: -3.89
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5