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

• ChemBase ID: 533784
• Molecular Formular: C32H37N3O5
• Molecular Mass: 543.65328
• Monoisotopic Mass: 543.2733213
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(cc3)O)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)ccc1OC
• InChI: InChI=1S/C32H37N3O5/c1-39-29-13-8-22(14-30(29)40-2)17-33-31(37)25-15-26(20-35(19-25)18-21-6-11-28(36)12-7-21)32(38)34-27-10-9-23-4-3-5-24(23)16-27/h6-14,16,25-26,36H,3-5,15,17-20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26+/m0/s1
• InChIKey: KKCXALYRSQNEPM-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.596073
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.353931
• LogD (pH = 7.4): 2.997784
• Log P: 4.1189756
• Molar Refractivity: 156.3118 cm^3
• Polarizability: 59.56878 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 5.17
• LOG S: -5.14
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7