1-cyclopentyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 777933
• Molecular Formular: C17H27N3OS2
• Molecular Mass: 353.54578
• Monoisotopic Mass: 353.1595545
• SMILES: n1c(csc1CSC)CNC(=O)C1CCN(CC1)C1CCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H27N3OS2/c1-22-12-16-19-14(11-23-16)10-18-17(21)13-6-8-20(9-7-13)15-4-2-3-5-15/h11,13,15H,2-10,12H2,1H3,(H,18,21)
• InChIKey: HJJBDQDWIUENAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-cyclopentyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2145294
• LogD (pH = 7.4): -0.23064055
• Log P: 2.2360926
• Molar Refractivity: 97.7218 cm^3
• Polarizability: 38.22701 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.79
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6