(3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-methylpropyl)piperidine-3-carboxamide

• ChemBase ID: 477605
• Molecular Formular: C21H33FN2O2
• Molecular Mass: 364.4973232
• Monoisotopic Mass: 364.25260653
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C21H33FN2O2/c1-15(2)10-23-21(25)18-8-17(12-24(13-18)11-16(3)4)14-26-20-7-5-6-19(22)9-20/h5-7,9,15-18H,8,10-14H2,1-4H3,(H,23,25)/t17-,18+/m0/s1
• InChIKey: RFNNUDDPCRGARU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-methylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-methylpropyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N,1-diisobutyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3407742
• LogD (pH = 7.4): 1.4468662
• Log P: 3.771232
• Molar Refractivity: 103.2011 cm^3
• Polarizability: 40.285675 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -4.32
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6