1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 748187
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)O)(CN(Cc2ncc(cc2)CC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cn1)CC)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-3-14-5-6-15(18-11-14)12-19-9-4-7-17(13-19,16(20)21)8-10-22-2/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: LCUNVEVNGPHZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-ethyl-2-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3141253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55287385
• LogD (pH = 7.4): -0.58959764
• Log P: -0.5524032
• 摩尔折射率: 85.5736 cm^3
• 极化性: 33.452187 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.49
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7