4-(2-chloro-4-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid

• ChemBase编号: 613759
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: C1(Oc2c(cc(cc2)OC)Cl)(C(=O)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OC1(CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C14H18ClNO4/c1-16-7-5-14(6-8-16,13(17)18)20-12-4-3-10(19-2)9-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,17,18)
• InChIKey: YUJBLDXRIKXCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-chloro-4-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid
• 别名: 4-(2-chloro-4-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.985243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7363089
• LogD (pH = 7.4): -0.7611231
• Log P: -0.73630005
• 摩尔折射率: 75.3647 cm^3
• 极化性: 29.67628 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4