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

• ChemBase ID: 699262
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(propan-2-yl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[isopropyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-{[isopropyl(methyl)amino]acetyl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.479785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7755485
• LogD (pH = 7.4): -0.84172827
• Log P: -0.7753477
• Molar Refractivity: 96.0055 cm^3
• Polarizability: 37.398144 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.05
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6