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

• ChemBase编号: 429191
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(C(=O)O)c2ccc(cc2)C2CCCC2)CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)C(c1ccc(cc1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H32N2O3/c24-16-4-3-11-22-12-14-23(15-13-22)20(21(25)26)19-9-7-18(8-10-19)17-5-1-2-6-17/h7-10,17,20,24H,1-6,11-16H2,(H,25,26)
• InChIKey: YJSWGYLOKJLEPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0073203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2813439
• LogD (pH = 7.4): 0.2741363
• Log P: 0.28545016
• 摩尔折射率: 103.8736 cm^3
• 极化性: 40.592426 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8