2-[3-(hydroxymethyl)phenyl]-2-[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid

• ChemBase ID: 441992
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N(C(c1cc(CO)ccc1)C(=O)O)(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: OCc1cccc(c1)C(N(CC1(CCCCC1)N1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-22(19(20(25)26)18-7-5-6-17(14-18)15-24)16-21(8-3-2-4-9-21)23-10-12-27-13-11-23/h5-7,14,19,24H,2-4,8-13,15-16H2,1H3,(H,25,26)
• InChIKey: ZNGIPUHJUTUNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)phenyl]-2-[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid
• IUPAC Traditional name: [3-(hydroxymethyl)phenyl][methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid
• Synonyms: [3-(hydroxymethyl)phenyl]{methyl[(1-morpholin-4-ylcyclohexyl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.506755
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4611391
• LogD (pH = 7.4): -0.37211633
• Log P: -0.3735506
• Molar Refractivity: 105.2439 cm^3
• Polarizability: 41.361435 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -6.0
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7