2-(4-methylnaphthalen-1-yl)-2-(3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 490753
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(c2c3c(c(cc2)C)cccc3)C(=O)O)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(c1ccc(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C17H18N2O3/c1-11-6-7-14(13-5-3-2-4-12(11)13)16(17(21)22)19-9-8-18-15(20)10-19/h2-7,16H,8-10H2,1H3,(H,18,20)(H,21,22)
• InChIKey: BEZJGVKYIAPVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylnaphthalen-1-yl)-2-(3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (4-methylnaphthalen-1-yl)(3-oxopiperazin-1-yl)acetic acid
• 别名: (4-methyl-1-naphthyl)(3-oxopiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2580502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18705156
• LogD (pH = 7.4): -1.1344779
• Log P: 0.30002296
• 摩尔折射率: 82.7565 cm^3
• 极化性: 33.152916 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -4.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3