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

• ChemBase编号: 741438
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-22(10-11-24)19(25)13-18-20(26)21-8-9-23(18)14-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,12,18,24H,8-11,13-14H2,1H3,(H,21,26)
• InChIKey: BZEHQFOEACYRGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77372956
• LogD (pH = 7.4): 0.41549355
• Log P: 0.504571
• 摩尔折射率: 100.3226 cm^3
• 极化性: 40.07689 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