3-(2-methoxyethyl)-1-(oxan-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 490939
• 分子式: C15H27NO4
• 平均质量: 285.37918
• 单一同位素质量: 285.19400835
• SMILES: C1(C(=O)O)(CN(CC2CCOCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H27NO4/c1-19-10-6-15(14(17)18)5-2-7-16(12-15)11-13-3-8-20-9-4-13/h13H,2-12H2,1H3,(H,17,18)
• InChIKey: ASXJCIYLUXKNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(oxan-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(oxan-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7016575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.688459
• LogD (pH = 7.4): -1.683007
• Log P: -1.6830182
• 摩尔折射率: 77.2914 cm^3
• 极化性: 30.347857 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.17
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6