(3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 604697
• Molecular Formular: C31H30FN3O3
• Molecular Mass: 511.5866032
• Monoisotopic Mass: 511.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H30FN3O3/c32-26-10-12-27(13-11-26)34-31(38)25-16-24(19-35(20-25)18-21-8-14-28(36)15-9-21)30(37)33-17-23-6-3-5-22-4-1-2-7-29(22)23/h1-15,24-25,36H,16-20H2,(H,33,37)(H,34,38)/t24-,25+/m0/s1
• InChIKey: BYPVCIDDVLVCNR-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-(naphthalen-1-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(4-fluorophenyl)-1-(4-hydroxybenzyl)-N'-(1-naphthylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.582817
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8314029
• LogD (pH = 7.4): 3.4986584
• Log P: 4.5853014
• Molar Refractivity: 147.1708 cm^3
• Polarizability: 57.047813 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 6.07
• LOG S: -5.55
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7