(3S,5R)-1-benzyl-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 776219
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCC)CN(C1)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H35N3O2/c1-2-3-14-28-26(31)23-15-24(19-30(18-23)17-20-8-5-4-6-9-20)27(32)29-25-13-12-21-10-7-11-22(21)16-25/h4-6,8-9,12-13,16,23-24H,2-3,7,10-11,14-15,17-19H2,1H3,(H,28,31)(H,29,32)/t23-,24+/m0/s1
• InChIKey: KKJLKEFTAYYKDA-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-benzyl-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-1-benzyl-N3-butyl-N5-(2,3-dihydro-1H-inden-5-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-1-benzyl-N-butyl-N'-(2,3-dihydro-1H-inden-5-yl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4208368
• LogD (pH = 7.4): 2.9175339
• Log P: 4.7049327
• Molar Refractivity: 130.6655 cm^3
• Polarizability: 49.872677 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.93
• LOG S: -5.34
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6