(3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 418332
• Molecular Formular: C27H28FN3O2
• Molecular Mass: 445.5285232
• Monoisotopic Mass: 445.21655537
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C27H28FN3O2/c28-23-7-9-24(10-8-23)29-26(32)21-14-22(27(33)30-25-11-12-25)17-31(16-21)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-10,13,21-22,25H,11-12,14-17H2,(H,29,32)(H,30,33)/t21-,22+/m1/s1
• InChIKey: FPCXHDMDQHATLQ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-cyclopropyl-N'-(4-fluorophenyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6575861
• LogD (pH = 7.4): 2.1074805
• Log P: 3.9710913
• Molar Refractivity: 127.7885 cm^3
• Polarizability: 49.804165 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.26
• LOG S: -5.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6