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

• ChemBase编号: 695657
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-2-20-18(23)12-17-19(24)21-10-11-22(17)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,17H,2,10-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: LPHRKOIBRPXELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4354925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27708575
• LogD (pH = 7.4): 1.1515875
• Log P: 1.3278049
• 摩尔折射率: 93.8822 cm^3
• 极化性: 37.631096 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5