3-(2-methoxyethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 658379
• 分子式: C15H27N3O4
• 平均质量: 313.39258
• 单一同位素质量: 313.20015636
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCOC)N1CCN(CC1)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C15H27N3O4/c1-16-7-9-17(10-8-16)14(21)18-6-3-4-15(12-18,13(19)20)5-11-22-2/h3-12H2,1-2H3,(H,19,20)
• InChIKey: UKGWNYFOEIUJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0441833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7015855
• LogD (pH = 7.4): -3.183843
• Log P: -2.7186196
• 摩尔折射率: 82.7893 cm^3
• 极化性: 32.04309 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.04
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4