3-(2-methoxyethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 610638
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C1(C(=O)O)(CN(Cc2ncccn2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ncccn1)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-20-9-5-14(13(18)19)4-2-8-17(11-14)10-12-15-6-3-7-16-12/h3,6-7H,2,4-5,8-11H2,1H3,(H,18,19)
• InChIKey: CGLBAPCKRPYCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0555236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.998882
• LogD (pH = 7.4): -2.3405204
• Log P: -1.9956023
• 摩尔折射率: 74.7855 cm^3
• 极化性: 28.985174 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.79
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6