(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 640994
• Molecular Formular: C29H40FN3O5
• Molecular Mass: 529.6434032
• Monoisotopic Mass: 529.29519962
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C29H40FN3O5/c1-35-27-8-7-22(16-28(27)36-2)18-33-19-23(21-38-26-6-3-5-25(30)17-26)15-24(20-33)29(34)31-9-4-10-32-11-13-37-14-12-32/h3,5-8,16-17,23-24H,4,9-15,18-21H2,1-2H3,(H,31,34)/t23-,24+/m0/s1
• InChIKey: JQUTYDZFUOGYDW-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826363
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7549255
• LogD (pH = 7.4): 1.3763379
• Log P: 2.5518599
• Molar Refractivity: 145.2107 cm^3
• Polarizability: 56.42516 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.27
• LOG S: -2.57
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 10