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

• ChemBase编号: 335352
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC12CC3CC(C1)CC(C2)C3)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H35N3O3/c1-16-7-17(3-4-22(16)31-2)15-28-6-5-26-24(30)21(28)11-23(29)27-25-12-18-8-19(13-25)10-20(9-18)14-25/h3-4,7,18-21H,5-6,8-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: AEBCYTQXPLQNOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6646733
• LogD (pH = 7.4): 2.4031146
• Log P: 2.4286766
• 摩尔折射率: 119.8046 cm^3
• 极化性: 46.944637 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: 3.98
• LOG S: -3.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5