1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 857020
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(2)23-12-9-21-19(23)15-7-10-22(11-8-15)20(24)18-6-5-17(26-18)16-4-3-13-25-16/h5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: DWSATFMBFCWTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 4-(1-isopropylimidazol-2-yl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidine
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2603245
• LogD (pH = 7.4): 2.9001908
• Log P: 2.9292562
• Molar Refractivity: 103.6379 cm^3
• Polarizability: 39.505512 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -3.41
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4