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

• ChemBase ID: 427033
• Molecular Formular: C27H38FN3O4
• Molecular Mass: 487.6067232
• Monoisotopic Mass: 487.28463493
• SMILES: [C@H]1(C(=O)NCCCN(C)C)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)NCCCN(C)C
• InChI: InChI=1S/C27H38FN3O4/c1-30(2)12-6-11-29-27(32)22-13-21(19-35-24-8-5-7-23(28)15-24)17-31(18-22)16-20-9-10-25(33-3)26(14-20)34-4/h5,7-10,14-15,21-22H,6,11-13,16-19H2,1-4H3,(H,29,32)/t21-,22+/m0/s1
• InChIKey: MWHKUPPAFIGNDP-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3471136
• LogD (pH = 7.4): -0.15115337
• Log P: 2.7703605
• Molar Refractivity: 136.1362 cm^3
• Polarizability: 52.76459 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -2.77
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9