[(4-ethyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase ID: 399714
• Molecular Formular: C18H29N5S
• Molecular Mass: 347.52136
• Monoisotopic Mass: 347.21436695
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(s1)C)CN(C)C
• InChI: InChI=1S/C18H29N5S/c1-5-23-17(13-21(3)4)19-20-18(23)15-8-10-22(11-9-15)12-16-7-6-14(2)24-16/h6-7,15H,5,8-13H2,1-4H3
• InChIKey: OUWXPBNJZNHIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-ethyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: 1-(4-ethyl-5-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.842924
• LogD (pH = 7.4): 0.811972
• Log P: 2.3822773
• Molar Refractivity: 103.4698 cm^3
• Polarizability: 38.686745 Å^3
• Polar Surface Area: 37.19 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: 2.32
• LOG S: -2.71
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6