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

• ChemBase ID: 736712
• Molecular Formular: C31H33N3O4
• Molecular Mass: 511.61142
• Monoisotopic Mass: 511.24710655
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H33N3O4/c35-30(32-16-22-9-12-28-29(13-22)38-20-37-28)25-14-26(19-34(18-25)17-21-5-2-1-3-6-21)31(36)33-27-11-10-23-7-4-8-24(23)15-27/h1-3,5-6,9-13,15,25-26H,4,7-8,14,16-20H2,(H,32,35)(H,33,36)/t25-,26+/m0/s1
• InChIKey: GTUDCJUMNQCHFV-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4385026
• LogD (pH = 7.4): 2.9261174
• Log P: 4.72874
• Molar Refractivity: 147.1714 cm^3
• Polarizability: 56.39133 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.74
• LOG S: -5.25
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7