1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 11647
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C1(C(C(=O)O)(CCC1C(=O)N1CCN(CC1)C)C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C15H26N2O3/c1-14(2)11(5-6-15(14,3)13(19)20)12(18)17-9-7-16(4)8-10-17/h11H,5-10H2,1-4H3,(H,19,20)
• InChIKey: YIRVVEBDWNLVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
• 别名: 1,2,2-Trimethyl-3-(4-methyl-piperazine-1-carbonyl)-cyclopentanecarboxylic acid

登记号

• MDL号: MFCD03701713
• PubChem SID: 160974954
• PubChem CID: 3151272

理论计算性质

• Acid pKa: 4.178282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1752994
• LogD (pH = 7.4): -1.6438426
• Log P: -1.1921463
• 摩尔折射率: 76.6752 cm^3
• 极化性: 30.165668 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false