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

• ChemBase编号: 769402
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(Oc2c(C)cccc2)CC1)Cl
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-12-4-2-3-5-15(12)24-13-8-10-21(11-9-13)16-7-6-14(19)17(20-16)18(22)23/h2-7,13H,8-11H2,1H3,(H,22,23)
• InChIKey: UAEWPWBZQGFGEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.207441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6025157
• LogD (pH = 7.4): 1.131458
• Log P: 3.0059228
• 摩尔折射率: 93.3576 cm^3
• 极化性: 35.33995 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: 3.38
• LOG S: -4.61
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4