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

• ChemBase编号: 601867
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)O)(CN(Cc2ncc(cc2)CC)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccc(cn1)CC)C(=O)O
• InChI: InChI=1S/C17H26N2O2/c1-3-8-17(16(20)21)9-5-10-19(13-17)12-15-7-6-14(4-2)11-18-15/h6-7,11H,3-5,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: KWTHFQIZWMXMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4086683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.682987
• LogD (pH = 7.4): 0.66166353
• Log P: 0.6842986
• 摩尔折射率: 83.4947 cm^3
• 极化性: 32.754444 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.6
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6