N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide

• ChemBase ID: 666844
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c12n(c(c(n1)C)CN1CC(CCC(=O)NCc3oc(cc3)C)CCC1)ccs2
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H28N4O2S/c1-15-5-7-18(27-15)12-22-20(26)8-6-17-4-3-9-24(13-17)14-19-16(2)23-21-25(19)10-11-28-21/h5,7,10-11,17H,3-4,6,8-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: BFALRJVMXYFOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5283865
• LogD (pH = 7.4): 1.2412605
• Log P: 1.9712678
• Molar Refractivity: 122.8772 cm^3
• Polarizability: 42.392776 Å^3
• Polar Surface Area: 62.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.55
• Polar Surface Area: 62.78 Å^2
• Rotatable Bonds: 7