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

• ChemBase编号: 704913
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-22(11-12-24)19(25)13-18-20(26)21-9-10-23(18)14-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,18,24H,9-14H2,1H3,(H,21,26)
• InChIKey: TUFYFMRWRUFORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.139977
• LogD (pH = 7.4): 0.3141897
• Log P: 0.504571
• 摩尔折射率: 100.3226 cm^3
• 极化性: 40.07764 Å^3
• 极化表面积: 72.88 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: 0.16
• LOG S: -3.24
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6