2-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(naphthalen-2-yl)acetic acid

• ChemBase编号: 467289
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(N2CCN(CC2)CCCCO)C(=O)O)cc2c(cc1)cccc2
• Canonical SMILES: OCCCCN1CCN(CC1)C(c1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-14-4-3-9-21-10-12-22(13-11-21)19(20(24)25)18-8-7-16-5-1-2-6-17(16)15-18/h1-2,5-8,15,19,23H,3-4,9-14H2,(H,24,25)
• InChIKey: IJUYBPTUCKSDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(naphthalen-2-yl)acetic acid
• IUPAC传统名: [4-(4-hydroxybutyl)piperazin-1-yl](naphthalen-2-yl)acetic acid
• 别名: [4-(4-hydroxybutyl)piperazin-1-yl](2-naphthyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1304966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40035328
• LogD (pH = 7.4): -0.40574872
• Log P: -0.39709178
• 摩尔折射率: 98.7332 cm^3
• 极化性: 39.708954 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.67
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7