(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 683294
• Molecular Formular: C31H36FN3O4
• Molecular Mass: 533.6336432
• Monoisotopic Mass: 533.26898487
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C31H36FN3O4/c1-20-11-21(2)13-23(12-20)16-33-30(36)24-15-25(31(37)34-27-8-6-26(32)7-9-27)19-35(18-24)17-22-5-10-28(38-3)29(14-22)39-4/h5-14,24-25H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,25+/m0/s1
• InChIKey: XIDUNQRPGPFOBU-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-1-(3,4-dimethoxybenzyl)-N-(3,5-dimethylbenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.7832224
• Log P: 4.9520235
• Molar Refractivity: 151.7485 cm^3
• Polarizability: 57.508835 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 14.132569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0403025

供应商提供(Chembridge)

• Log P: 6.22
• LOG S: -5.12
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2