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

• ChemBase ID: 430649
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: n1nc(cn1CC1CCN(Cc2cscc2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C15H22N6OS/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22)
• InChIKey: CFNZHVFQNMHNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.334586
• LogD (pH = 7.4): -0.6354744
• Log P: 0.7050934
• Molar Refractivity: 101.3776 cm^3
• Polarizability: 34.179157 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: 0.17
• LOG S: -3.1
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6