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

• ChemBase ID: 488123
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: [C@H]1(C(=O)NC2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O3/c33-27-13-9-20(10-14-27)17-32-18-23(28(34)30-25-7-2-1-3-8-25)15-24(19-32)29(35)31-26-12-11-21-5-4-6-22(21)16-26/h9-14,16,23-25,33H,1-8,15,17-19H2,(H,30,34)(H,31,35)/t23-,24+/m0/s1
• InChIKey: ODMUQIVMDNVOLN-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.583514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7795551
• LogD (pH = 7.4): 3.4455752
• Log P: 4.534193
• Molar Refractivity: 139.787 cm^3
• Polarizability: 53.420525 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 5.71
• LOG S: -5.81
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6