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

• ChemBase ID: 678908
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1Cc2c(C1)cccc2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H25N3OS/c28-24(26-21-7-3-6-20(12-21)23-15-29-16-25-23)17-8-10-27(11-9-17)22-13-18-4-1-2-5-19(18)14-22/h1-7,12,15-17,22H,8-11,13-14H2,(H,26,28)
• InChIKey: IJIGSZJVOOLICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1210473
• LogD (pH = 7.4): 2.4182498
• Log P: 4.50224
• Molar Refractivity: 118.9673 cm^3
• Polarizability: 46.34912 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: 3.56
• LOG S: -5.97
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4