1-[2-(diethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 722683
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CN(CC)CC)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)CC
• InChI: InChI=1S/C19H28N2O4/c1-4-20(5-2)14-17(22)21-12-10-19(11-13-21,18(23)24)25-16-9-7-6-8-15(16)3/h6-9H,4-5,10-14H2,1-3H3,(H,23,24)
• InChIKey: BGSHYUHUGGOOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(diethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(diethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4797847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.835221
• LogD (pH = 7.4): -0.90257835
• Log P: -0.83506054
• 摩尔折射率: 96.3353 cm^3
• 极化性: 37.398144 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7