1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 372224
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: C(=O)(C1CN(Cc2cc3c(OCC3)cc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3O2S/c28-24(26-21-6-4-18(5-7-21)22-15-30-16-25-22)20-2-1-10-27(14-20)13-17-3-8-23-19(12-17)9-11-29-23/h3-8,12,15-16,20H,1-2,9-11,13-14H2,(H,26,28)
• InChIKey: PNYSUHKMRKDTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1265545
• LogD (pH = 7.4): 2.8319316
• Log P: 4.152048
• Molar Refractivity: 120.8513 cm^3
• Polarizability: 47.08082 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -5.31
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5