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

• ChemBase ID: 691544
• Molecular Formular: C17H22ClN3O2S
• Molecular Mass: 367.89348
• Monoisotopic Mass: 367.11212564
• SMILES: s1c(c(nc1CCNC(=O)C1CN(Cc2occc2)CCC1)C)Cl
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H22ClN3O2S/c1-12-16(18)24-15(20-12)6-7-19-17(22)13-4-2-8-21(10-13)11-14-5-3-9-23-14/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,19,22)
• InChIKey: ZLEQFIYYBWCGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.315857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7295618
• LogD (pH = 7.4): 1.0043212
• Log P: 2.2154968
• Molar Refractivity: 94.342 cm^3
• Polarizability: 36.894817 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: 2.49
• LOG S: -4.01
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6