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

• ChemBase ID: 568551
• Molecular Formular: C17H24ClN5OS
• Molecular Mass: 381.92336
• Monoisotopic Mass: 381.13900909
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(s1)Cl)CN(C)C
• InChI: InChI=1S/C17H24ClN5OS/c1-4-23-15(11-21(2)3)19-20-16(23)12-7-9-22(10-8-12)17(24)13-5-6-14(18)25-13/h5-6,12H,4,7-11H2,1-3H3
• InChIKey: DSAIYQIOTDGBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.72

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82846
• LogD (pH = 7.4): 1.8122404
• Log P: 1.8630527
• Molar Refractivity: 102.7073 cm^3
• Polarizability: 38.476944 Å^3
• Polar Surface Area: 54.26 Å^2