1-{2-[ethyl(methyl)amino]propanoyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 786582
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1)C(N(CC)C)C
• Canonical SMILES: CCN(C(C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)C)C
• InChI: InChI=1S/C19H28N2O4/c1-5-20(4)15(3)17(22)21-12-10-19(11-13-21,18(23)24)25-16-9-7-6-8-14(16)2/h6-9,15H,5,10-13H2,1-4H3,(H,23,24)
• InChIKey: XGZMJHBMJDXQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(methyl)amino]propanoyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[ethyl(methyl)amino]propanoyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(N-ethyl-N-methylalanyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6179903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6227237
• LogD (pH = 7.4): -0.684911
• Log P: -0.6215573
• 摩尔折射率: 96.0806 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6