4-[(6-methylpyridin-3-yl)oxy]-1-pentylpiperidine-4-carboxylic acid

• ChemBase编号: 634532
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(CC1)CCCCC
• Canonical SMILES: CCCCCN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-3-4-5-10-19-11-8-17(9-12-19,16(20)21)22-15-7-6-14(2)18-13-15/h6-7,13H,3-5,8-12H2,1-2H3,(H,20,21)
• InChIKey: FEOUKUVJAWNJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-pentylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-pentylpiperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-pentylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1674602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64326614
• LogD (pH = 7.4): -0.50598174
• Log P: -0.50658613
• 摩尔折射率: 85.0059 cm^3
• 极化性: 33.44071 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: 3.5
• LOG S: -6.49
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7