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

• ChemBase ID: 354136
• Molecular Formular: C32H37N3O2
• Molecular Mass: 495.65508
• Monoisotopic Mass: 495.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(cc2)C)CN(C1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O2/c1-23-10-12-25(13-11-23)20-33-31(36)28-18-29(22-35(21-28)17-16-24-6-3-2-4-7-24)32(37)34-30-15-14-26-8-5-9-27(26)19-30/h2-4,6-7,10-15,19,28-29H,5,8-9,16-18,20-22H2,1H3,(H,33,36)(H,34,37)/t28-,29+/m0/s1
• InChIKey: OTRTWSHDMUVBSD-URLMMPGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2620535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5192547
• LogD (pH = 7.4): 3.7944267
• Log P: 5.9075894
• Molar Refractivity: 151.2007 cm^3
• Polarizability: 57.48826 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.99
• LOG S: -7.34
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8