3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase ID: 466471
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: [C@]1([C@@H](CN(CC(=O)NCc2cc(C(=O)O)ccc2C)CC1)C)(C1CCC1)O
• Canonical SMILES: O=C(CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-14-6-7-16(20(25)26)10-17(14)11-22-19(24)13-23-9-8-21(27,15(2)12-23)18-4-3-5-18/h6-7,10,15,18,27H,3-5,8-9,11-13H2,1-2H3,(H,22,24)(H,25,26)/t15-,21+/m1/s1
• InChIKey: ASUVLBYSDLSALR-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• Synonyms: 3-[({[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.129179
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7429693
• LogD (pH = 7.4): -0.8864545
• Log P: -0.7380677
• Molar Refractivity: 104.2749 cm^3
• Polarizability: 40.261803 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.49
• LOG S: -4.06
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6