(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-(3-methoxypropyl)piperidine-3-carboxamide

• ChemBase ID: 581207
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H31FN2O3/c1-29-12-6-11-26-24(28)21-13-20(18-30-23-10-5-9-22(25)14-23)16-27(17-21)15-19-7-3-2-4-8-19/h2-5,7-10,14,20-21H,6,11-13,15-18H2,1H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: LDPGIFLFMMMIQY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18567209
• LogD (pH = 7.4): 1.4031911
• Log P: 3.020083
• Molar Refractivity: 116.2342 cm^3
• Polarizability: 45.04702 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -4.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9