3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 541334
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-5-7-16(25-13)10-20-18(23)8-6-15-4-3-9-22(11-15)19(24)17-12-26-14(2)21-17/h5,7,12,15H,3-4,6,8-11H2,1-2H3,(H,20,23)
• InChIKey: SHUFUFYLCCUGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6241921
• LogD (pH = 7.4): 1.6241947
• Log P: 1.6241951
• Molar Refractivity: 100.56 cm^3
• Polarizability: 38.04956 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -4.95
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6