(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(3,5-dimethylphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 446210
• Molecular Formular: C34H41N3O4
• Molecular Mass: 555.70704
• Monoisotopic Mass: 555.30970681
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)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)Nc1ccc2c(c1)CCC2)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C34H41N3O4/c1-22-12-23(2)14-25(13-22)18-35-33(38)28-16-29(34(39)36-30-10-9-26-6-5-7-27(26)17-30)21-37(20-28)19-24-8-11-31(40-3)32(15-24)41-4/h8-15,17,28-29H,5-7,16,18-21H2,1-4H3,(H,35,38)(H,36,39)/t28-,29+/m0/s1
• InChIKey: ZUNTYVDMXDMDMS-URLMMPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(3,5-dimethylphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(3,5-dimethylphenyl)methyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(3,5-dimethylbenzyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8707979
• LogD (pH = 7.4): 4.6043067
• Log P: 5.817007
• Molar Refractivity: 164.4133 cm^3
• Polarizability: 62.496593 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.83
• LOG S: -5.94
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7