4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 440949
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)CN(CC1(C)C)Cc1cc2c(c(c1)OC)OCO2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c1-22(2)13-23(11-15-9-18(27-4)21-19(10-15)28-14-29-21)12-20(25)24(22)16-5-7-17(26-3)8-6-16/h5-10H,11-14H2,1-4H3
• InChIKey: HKPFBIMKLZMSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.493746
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0619435
• LogD (pH = 7.4): 2.5142336
• Log P: 2.5245116
• 摩尔折射率: 107.8598 cm^3
• 极化性: 42.314682 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: 4.66
• LOG S: -1.49
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3