2-[methyl(2-methylpropyl)amino]-2-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid

• ChemBase ID: 565168
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(C(N(CC(C)C)C)C(=O)O)ccc1
• Canonical SMILES: CC(CN(C(c1cccc(c1)C(=O)N1CCC(CC1)C)C(=O)O)C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)13-21(4)18(20(24)25)16-6-5-7-17(12-16)19(23)22-10-8-15(3)9-11-22/h5-7,12,14-15,18H,8-11,13H2,1-4H3,(H,24,25)
• InChIKey: WSIXHLYEKKIVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-methylpropyl)amino]-2-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid
• IUPAC Traditional name: [methyl(2-methylpropyl)amino][3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid
• Synonyms: [isobutyl(methyl)amino]{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4205762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5540775
• LogD (pH = 7.4): 0.5518977
• Log P: 0.554037
• Molar Refractivity: 99.7372 cm^3
• Polarizability: 38.401657 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -6.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6