3-[(3R,4S)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid

• ChemBase ID: 341783
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C18H26N2O4/c1-12-4-6-14(16(21)10-12)18(24)20-9-8-15(19(2)3)13(11-20)5-7-17(22)23/h4,6,10,13,15,21H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: FCJOZQDCNPVWFD-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8476415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5328259
• LogD (pH = 7.4): -0.57892776
• Log P: -0.52900416
• Molar Refractivity: 92.6868 cm^3
• Polarizability: 35.278194 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -1.94
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5