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

• ChemBase ID: 608700
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n1c(sc(c1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-5-7-17(24-14)10-21-19(23)8-6-16-4-3-9-22(12-16)13-18-11-20-15(2)25-18/h5,7,11,16H,3-4,6,8-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: LKGAHTJKNXRAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76518863
• LogD (pH = 7.4): 1.0012208
• Log P: 2.0141885
• Molar Refractivity: 100.387 cm^3
• Polarizability: 38.518005 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.88
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7