2-(2-acetyl-4,5-dimethoxyphenyl)-1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 680384
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1cc(OC)c(cc1C(=O)C)OC
• InChI: InChI=1S/C21H32N2O4/c1-7-17-13-22(8-9-23(17)14(2)3)21(25)11-16-10-19(26-5)20(27-6)12-18(16)15(4)24/h10,12,14,17H,7-9,11,13H2,1-6H3
• InChIKey: VOOAHTBEJBKBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-(3-ethyl-4-isopropylpiperazin-1-yl)ethanone
• 别名: 1-{2-[2-(3-ethyl-4-isopropyl-1-piperazinyl)-2-oxoethyl]-4,5-dimethoxyphenyl}ethanone

理论计算性质

JChem

• LogD (pH = 7.4): 1.7165184
• Log P: 2.0533085
• 摩尔折射率: 106.4707 cm^3
• 极化性: 41.36231 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.033157
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09214011

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0