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

• ChemBase ID: 766073
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: n1nc(cn1CC1CN(Cc2sc(cc2)C)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H24N6OS/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23)
• InChIKey: FLVIAVDBPKYHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7748779
• LogD (pH = 7.4): -0.30214116
• Log P: 1.5249504
• Molar Refractivity: 106.1192 cm^3
• Polarizability: 35.937225 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: 1.08
• LOG S: -2.67
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6