(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 535201
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-20-7-4-15-8-14(2-3-16(15)10-20)11-24-12-17(9-18(13-24)22(26)27)21(25)23-19-5-6-19/h2-4,7-8,10,17-19H,5-6,9,11-13H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: ZOIYNZSIPXVANP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(6-methoxy-2-naphthyl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5404234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49736246
• LogD (pH = 7.4): -0.49650252
• Log P: -0.49473736
• Molar Refractivity: 105.758 cm^3
• Polarizability: 42.385063 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.67
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6