1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 651095
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1Cc2c(C1)cccc2)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3OS/c28-24(26-21-9-7-17(8-10-21)23-15-29-16-25-23)20-6-3-11-27(14-20)22-12-18-4-1-2-5-19(18)13-22/h1-2,4-5,7-10,15-16,20,22H,3,6,11-14H2,(H,26,28)
• InChIKey: DBUQZBBRDJHFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2440546
• LogD (pH = 7.4): 2.426328
• Log P: 4.658148
• Molar Refractivity: 118.8133 cm^3
• Polarizability: 46.347504 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -5.99
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4