{1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 348893
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: n1nc(cn1CC1CN(C(=O)c2oc(cc2)CSC)CCC1)CN
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C16H23N5O2S/c1-24-11-14-4-5-15(23-14)16(22)20-6-2-3-12(8-20)9-21-10-13(7-17)18-19-21/h4-5,10,12H,2-3,6-9,11,17H2,1H3
• InChIKey: RTTGXVJJKZWXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: ({1-[(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.032645
• LogD (pH = 7.4): -0.3675555
• Log P: 0.5328719
• Molar Refractivity: 106.2995 cm^3
• Polarizability: 36.023106 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -2.97
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6