6-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 545541
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(N2CCC(Oc3cc(ccc3)C)CC2)cccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H20N2O3/c1-13-4-2-5-15(12-13)23-14-8-10-20(11-9-14)17-7-3-6-16(19-17)18(21)22/h2-7,12,14H,8-11H2,1H3,(H,21,22)
• InChIKey: IQHKOPQJIXRGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[4-(3-methylphenoxy)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.727429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6216668
• LogD (pH = 7.4): 1.0755466
• Log P: 1.6371061
• 摩尔折射率: 88.5528 cm^3
• 极化性: 33.42006 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.91
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4