1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 711186
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H23N3O3S/c1-3-15-20-12(2)16(25-15)18(23)21-8-6-13(7-9-21)17(22)19-11-14-5-4-10-24-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: SITLSWFPXCEACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.124724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2919347
• LogD (pH = 7.4): 1.2920034
• Log P: 1.2920051
• Molar Refractivity: 95.6857 cm^3
• Polarizability: 36.21581 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: 0.49
• LOG S: -2.25
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5