2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 74594
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)C2C(C(=O)O)CCCC2)CCN(CC1)Cc1ccc2c(c1)OCO2
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O5/c23-19(15-3-1-2-4-16(15)20(24)25)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11,15-16H,1-4,7-10,12-13H2,(H,24,25)
• InChIKey: PHECOESRCLEZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• 别名: 2-{[4-(benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]carbonyl}cyclohexanecarboxylic acid

登记号

• MDL号: MFCD01859616
• PubChem SID: 162039513
• PubChem CID: 2737714

理论计算性质

• Acid pKa: 4.1862645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10398537
• LogD (pH = 7.4): -1.0642817
• Log P: -0.09672531
• 摩尔折射率: 98.131 cm^3
• 极化性: 38.563313 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true