3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 759454
• 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(c2cc(ncc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-12-10-13(4-7-16-12)17-8-3-5-15(11-17,14(18)19)6-9-20-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: NTTUABXUOKOPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(2-methyl-4-pyridinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2902846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23215972
• LogD (pH = 7.4): -0.25806972
• Log P: -0.25228196
• 摩尔折射率: 76.931 cm^3
• 极化性: 29.397121 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.0
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5