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

• ChemBase编号: 828529
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-12-16(8-9-19(15)27-2)14-24-11-10-22-21(26)18(24)13-20(25)23-17-6-4-3-5-7-17/h8-9,12,17-18H,3-7,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: MTPXLVXEKRZAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3238853
• LogD (pH = 7.4): 2.107432
• Log P: 2.136541
• 摩尔折射率: 105.202 cm^3
• 极化性: 41.03641 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.35
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5