1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 612326
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-3-16-4-6-18(23-13-16)14-24-10-8-21(9-11-24,20(25)26)27-19-7-5-17(22)12-15(19)2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: HADQCFAIJYQXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2121196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0437651
• LogD (pH = 7.4): 0.7822855
• Log P: 1.0435566
• 摩尔折射率: 100.93 cm^3
• 极化性: 38.940453 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.67
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6