N-cyclohexyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 754351
• 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(Cc2cc(c(cc2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-24(17-7-5-4-6-8-17)21(26)14-18-22(27)23-11-12-25(18)15-16-9-10-19(28-2)20(13-16)29-3/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: TVWVHSNLPLHPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.976532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1707455
• LogD (pH = 7.4): 1.6767215
• Log P: 1.6891242
• 摩尔折射率: 111.5207 cm^3
• 极化性: 43.63999 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: -1.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5