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

• ChemBase编号: 397942
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1C2CC3CC1CC(C2)C3)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H35N3O4/c1-31-21-4-3-15(12-22(21)32-2)14-28-6-5-26-25(30)20(28)13-23(29)27-24-18-8-16-7-17(10-18)11-19(24)9-16/h3-4,12,16-20,24H,5-11,13-14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: PINZQRXVFWVWQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3701664
• LogD (pH = 7.4): 1.8313657
• Log P: 1.8419802
• 摩尔折射率: 121.06 cm^3
• 极化性: 47.70778 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.21
• LOG S: -2.49
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5