1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 618107
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(N2CCN(C(=O)C3CN(Cc4occc4)CCC3)CC2)nccs1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H24N4O2S/c23-17(21-7-9-22(10-8-21)18-19-5-12-25-18)15-3-1-6-20(13-15)14-16-4-2-11-24-16/h2,4-5,11-12,15H,1,3,6-10,13-14H2
• InChIKey: GEDWQZMEEAULIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0001976
• LogD (pH = 7.4): 0.7412543
• Log P: 1.9255995
• Molar Refractivity: 98.0654 cm^3
• Polarizability: 37.26053 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.59
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4