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

• ChemBase ID: 767886
• Molecular Formular: C22H27FN2O4
• Molecular Mass: 402.4591832
• Monoisotopic Mass: 402.19548557
• SMILES: [C@@H]1(C(=O)NCc2cc(c(cc2)OC)OC)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2CNC[C@H](C2)COc2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C22H27FN2O4/c1-27-20-7-6-15(9-21(20)28-2)12-25-22(26)17-8-16(11-24-13-17)14-29-19-5-3-4-18(23)10-19/h3-7,9-10,16-17,24H,8,11-14H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: WEKCKJQQRVGBSB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8449413
• LogD (pH = 7.4): 0.33957824
• Log P: 2.3087082
• Molar Refractivity: 107.957 cm^3
• Polarizability: 42.04767 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -3.83
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6