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

• ChemBase编号: 555196
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C1(C(=O)O)(CN(Cc2ccncc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-20-10-6-15(14(18)19)5-2-9-17(12-15)11-13-3-7-16-8-4-13/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)
• InChIKey: PTZGERRVWYLUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1050556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6026199
• LogD (pH = 7.4): -1.6020498
• Log P: -1.5986338
• 摩尔折射率: 76.4536 cm^3
• 极化性: 29.850784 Å^3
• 极化表面积: 62.66 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: 0.52
• LOG S: -2.44
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6