{[1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase ID: 408244
• Molecular Formular: C15H21ClN6OS
• Molecular Mass: 368.88484
• Monoisotopic Mass: 368.118608
• SMILES: n1nc(cn1CC1CCN(Cc2sc(cc2)Cl)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN6OS/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23/h1-2,9,11H,3-8,10H2,(H3,17,18,23)
• InChIKey: SBABQSZZLPYZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC Traditional name: [1-({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• Synonyms: N-{[1-({1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77628744
• LogD (pH = 7.4): 0.97607964
• Log P: 1.6075734
• Molar Refractivity: 105.1264 cm^3
• Polarizability: 36.156113 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.68
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6