N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 607284
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)OC)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-32-22-10-9-21(24(14-22)33-2)16-28-25(30)15-23-26(31)27-11-12-29(23)17-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13-14,23H,11-12,15-17H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: OQLBXCNDNWQUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-dimethoxybenzyl)-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.923991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.139862
• LogD (pH = 7.4): 2.2982655
• Log P: 2.3801274
• 摩尔折射率: 126.6726 cm^3
• 极化性: 50.404537 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -2.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6