N-[5-(4-benzylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide

• ChemBase ID: 398436
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)N1CCC(Cc3ccccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O4S/c29-20-15-18(14-19-22(20)33-25(26-19)27-23(30)21-7-4-12-32-21)24(31)28-10-8-17(9-11-28)13-16-5-2-1-3-6-16/h1-7,12,17-18H,8-11,13-15H2,(H,26,27,30)
• InChIKey: BTXSADNDYKDLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-benzylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[5-(4-benzylpiperidine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]furan-2-carboxamide
• Synonyms: N-{5-[(4-benzyl-1-piperidinyl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3615324
• LogD (pH = 7.4): 3.3589106
• Log P: 3.361566
• Molar Refractivity: 125.5352 cm^3
• Polarizability: 47.24177 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -4.99
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5