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

• ChemBase ID: 326463
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n1c(c(sc1CCCNC(=O)C1CN(Cc2occc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-15(2)25-18(21-14)8-3-9-20-19(23)16-6-4-10-22(12-16)13-17-7-5-11-24-17/h5,7,11,16H,3-4,6,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: WHLIYICUDZLIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56629074
• LogD (pH = 7.4): 1.1687872
• Log P: 2.379978
• Molar Refractivity: 100.1886 cm^3
• Polarizability: 38.51204 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: 2.57
• LOG S: -4.03
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7