1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 559099
• Molecular Formular: C15H27N5OS
• Molecular Mass: 325.47278
• Monoisotopic Mass: 325.19363151
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCSC)CCC1)C
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H27N5OS/c1-18(2)11-13-16-17-15(19(13)3)12-6-5-8-20(10-12)14(21)7-9-22-4/h12H,5-11H2,1-4H3
• InChIKey: KDWWLCGCRWRKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8544546
• LogD (pH = 7.4): 0.13201207
• Log P: 0.18319906
• Molar Refractivity: 93.3608 cm^3
• Polarizability: 35.194763 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.04
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6