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

• ChemBase ID: 687322
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-14(2)24-17(20-13)7-8-19-18(22)15-5-3-9-21(11-15)12-16-6-4-10-23-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: KYFBTEUDTYVLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8548841
• LogD (pH = 7.4): 0.880127
• Log P: 2.091317
• Molar Refractivity: 95.4336 cm^3
• Polarizability: 36.675205 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: 2.35
• LOG S: -3.74
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6