(3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 780614
• Molecular Formular: C25H31FN4O3
• Molecular Mass: 454.5370432
• Monoisotopic Mass: 454.23801909
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCNC(=O)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4O3/c1-18(31)27-12-13-28-24(32)20-15-21(25(33)29-23-9-7-22(26)8-10-23)17-30(16-20)14-11-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21+/m0/s1
• InChIKey: ZKSJBIHJCDEGRQ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(4-fluorophenyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.543756
• LogD (pH = 7.4): -0.21633066
• Log P: 1.826574
• Molar Refractivity: 126.2757 cm^3
• Polarizability: 47.870384 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.69
• LOG S: -3.99
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 9