1-{2-[methyl(propan-2-yl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 699262
• 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(C(C)C)C)CC1
• Canonical SMILES: CC(N(CC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)20(4)13-17(22)21-11-9-19(10-12-21,18(23)24)25-16-8-6-5-7-15(16)3/h5-8,14H,9-13H2,1-4H3,(H,23,24)
• InChIKey: SJPAUISRSQNPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(propan-2-yl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[isopropyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{[isopropyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.479785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7755485
• LogD (pH = 7.4): -0.84172827
• Log P: -0.7753477
• 摩尔折射率: 96.0055 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