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

• ChemBase ID: 860544
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(csc1CCC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O2S/c1-2-5-17-20-15(13-24-17)10-19-18(22)14-6-3-8-21(11-14)12-16-7-4-9-23-16/h4,7,9,13-14H,2-3,5-6,8,10-12H2,1H3,(H,19,22)
• InChIKey: UDQVMXDVQYAPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5407761
• LogD (pH = 7.4): 1.2069694
• Log P: 2.3535478
• Molar Refractivity: 94.9058 cm^3
• Polarizability: 36.753925 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: 2.85
• LOG S: -4.16
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7