N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 373029
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(CC(=O)N2CC(CNC(=O)c3occc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-16(25-13(2)20-12)9-17(22)21-7-3-5-14(11-21)10-19-18(23)15-6-4-8-24-15/h4,6,8,14H,3,5,7,9-11H2,1-2H3,(H,19,23)
• InChIKey: KFGPFCRNEJECHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7417935
• LogD (pH = 7.4): 0.74364984
• Log P: 0.7436737
• Molar Refractivity: 95.6121 cm^3
• Polarizability: 36.20642 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -4.48
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5