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

• ChemBase编号: 396984
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H34N4O5/c1-29-14-13-24-9-11-25(12-10-24)20(27)15-18-22(28)23-7-8-26(18)16-17-5-4-6-19(30-2)21(17)31-3/h4-6,18H,7-16H2,1-3H3,(H,23,28)
• InChIKey: LEQNJGDSJJQLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1958356
• LogD (pH = 7.4): -0.44921556
• Log P: -0.3100022
• 摩尔折射率: 117.6001 cm^3
• 极化性: 45.881104 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: 1.38
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6