N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 710924
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(c(sc1CC)CNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-17-20-13(2)16(24-17)10-19-18(22)14-6-4-8-21(11-14)12-15-7-5-9-23-15/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H,19,22)
• InChIKey: NWFOCLQURDXTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81341314
• LogD (pH = 7.4): 0.9326066
• Log P: 2.091317
• Molar Refractivity: 95.2026 cm^3
• Polarizability: 36.67334 Å^3
• Polar Surface Area: 58.37 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: 1.9
• LOG S: -3.36
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6