2-{4-[3-(azocan-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 362476
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(C(=O)N(CC(=O)O)CC1)C)C(=O)CCN1CCCCCCC1
• Canonical SMILES: CC1C(=O)N(CCN1C(=O)CCN1CCCCCCC1)CC(=O)O
• InChI: InChI=1S/C17H29N3O4/c1-14-17(24)19(13-16(22)23)11-12-20(14)15(21)7-10-18-8-5-3-2-4-6-9-18/h14H,2-13H2,1H3,(H,22,23)
• InChIKey: UJBODSDQUPKVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(azocan-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: {4-[3-(azocan-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• 别名: [4-(3-azocan-1-ylpropanoyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.490743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.455611
• LogD (pH = 7.4): -2.4531343
• Log P: -2.4525988
• 摩尔折射率: 90.0414 cm^3
• 极化性: 35.09461 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5