(2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 637733
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H23N3O4/c1-19-8-6-16(23,7-9-19)15(22)18-13(14(17)21)10-11-2-4-12(20)5-3-11/h2-5,13,20,23H,6-10H2,1H3,(H2,17,21)(H,18,22)/t13-/m0/s1
• InChIKey: JDRQZAWEBULQSU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.532738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.5441232
• LogD (pH = 7.4): -1.7796651
• Log P: -0.9821094
• Molar Refractivity: 85.5563 cm^3
• Polarizability: 33.219063 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.75
• LOG S: -1.63
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5