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

• ChemBase编号: 481524
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(17-8-4-3-5-9-17)20(25)14-19-21(26)22-11-12-24(19)15-16-7-6-10-18(13-16)27-2/h6-7,10,13,17,19H,3-5,8-9,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: VHOUXFKFWWZCSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0938156
• LogD (pH = 7.4): 1.8219873
• Log P: 1.8467956
• 摩尔折射率: 105.0575 cm^3
• 极化性: 41.112144 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -1.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5