N-cyclohexyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 707745
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-24(17-9-5-4-6-10-17)20(26)14-18-22(27)23-12-13-25(18)15-16-8-7-11-19(28-2)21(16)29-3/h7-8,11,17-18H,4-6,9-10,12-15H2,1-3H3,(H,23,27)
• InChIKey: KKEPBPOKGXEUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.095764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2579119
• LogD (pH = 7.4): 1.6799262
• Log P: 1.6891242
• 摩尔折射率: 111.5207 cm^3
• 极化性: 43.64023 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -0.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5