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

• ChemBase ID: 425864
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(scc1C)CCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14-13-24-17(20-14)5-2-8-19-18(22)15-6-9-21(10-7-15)12-16-4-3-11-23-16/h3-4,11,13,15H,2,5-10,12H2,1H3,(H,19,22)
• InChIKey: IPGVDROQGGQXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1534787
• LogD (pH = 7.4): 0.6176823
• Log P: 1.5782098
• Molar Refractivity: 95.2863 cm^3
• Polarizability: 36.753822 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.45
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7