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

• ChemBase编号: 696860
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-3-17-6-7-18(22-14-17)15-23-12-10-21(11-13-23,20(24)25)26-19-8-4-16(2)5-9-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,25)
• InChIKey: VSUOUYHEDFNONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.265418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9023957
• LogD (pH = 7.4): 0.65278
• Log P: 0.9014264
• 摩尔折射率: 100.7136 cm^3
• 极化性: 39.265064 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: 3.37
• LOG S: -5.43
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6