(3S,5R)-1-[(3-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 788184
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: [C@@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-16-5-3-4-13(8-16)10-19-11-14(9-15(12-19)18(23)24)17(22)20-6-1-2-7-20/h3-5,8,14-15,21H,1-2,6-7,9-12H2,(H,23,24)/t14-,15+/m1/s1
• InChIKey: BCJBFWMMGKJQSE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(3-hydroxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-hydroxybenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.42722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.46573
• LogD (pH = 7.4): -1.4812701
• Log P: -1.4641755
• Molar Refractivity: 90.052 cm^3
• Polarizability: 34.84098 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -1.85
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4