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

• ChemBase编号: 409143
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-19-17(22)11-16-18(23)20-9-10-21(16)12-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,16H,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: JGTWBYULOXTEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70766526
• LogD (pH = 7.4): 0.7677307
• Log P: 0.9709969
• 摩尔折射率: 89.1336 cm^3
• 极化性: 35.786057 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4