N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenoxyethyl)acetamide

• ChemBase编号: 422811
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-28(15-16-32-23-9-3-2-4-10-23)25(30)18-24-26(31)27-13-14-29(24)19-20-11-12-21-7-5-6-8-22(21)17-20/h2-12,17,24H,13-16,18-19H2,1H3,(H,27,31)
• InChIKey: PMQUMQZHMONYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5604221
• LogD (pH = 7.4): 2.7496405
• Log P: 2.8387227
• 摩尔折射率: 124.5825 cm^3
• 极化性: 49.75103 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8