4-[(3,4-dimethoxyphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 324931
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H34N4O5/c1-29-13-12-24-8-10-25(11-9-24)21(27)15-18-22(28)23-6-7-26(18)16-17-4-5-19(30-2)20(14-17)31-3/h4-5,14,18H,6-13,15-16H2,1-3H3,(H,23,28)
• InChIKey: NMJZUUNDVWDEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3,4-dimethoxybenzyl)-3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.826259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2830021
• LogD (pH = 7.4): -0.45242104
• Log P: -0.3100022
• 摩尔折射率: 117.6001 cm^3
• 极化性: 45.88087 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: 0.92
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6