N-(cyclohexylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 454157
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-16-12-18(8-9-20(16)28-2)15-25-11-10-23-22(27)19(25)13-21(26)24-14-17-6-4-3-5-7-17/h8-9,12,17,19H,3-7,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: OITVHPAGVOLZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(cyclohexylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.090502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5836246
• LogD (pH = 7.4): 2.417942
• Log P: 2.4515536
• 摩尔折射率: 109.9328 cm^3
• 极化性: 42.87663 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -2.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6