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

• ChemBase ID: 320716
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H35N3O3/c1-2-3-13-28-26(32)22-14-23(18-30(17-22)16-19-7-11-25(31)12-8-19)27(33)29-24-10-9-20-5-4-6-21(20)15-24/h7-12,15,22-23,31H,2-6,13-14,16-18H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1
• InChIKey: IZAMOGPIFCKDOA-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.278879
• LogD (pH = 7.4): 2.929453
• Log P: 4.041297
• Molar Refractivity: 132.6464 cm^3
• Polarizability: 50.46558 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 5.26
• LOG S: -4.99
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6