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

• ChemBase ID: 468420
• Molecular Formular: C17H23ClN6O
• Molecular Mass: 362.85712
• Monoisotopic Mass: 362.16218707
• SMILES: c1(ncn(n1)CC)NC(=O)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN6O/c1-2-24-12-19-16(22-24)21-17(25)20-14-7-9-23(10-8-14)11-13-5-3-4-6-15(13)18/h3-6,12,14H,2,7-11H2,1H3,(H2,20,21,22,25)
• InChIKey: DWTMVZZDYZCABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(1-ethyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-[1-(2-chlorobenzyl)piperidin-4-yl]-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1068421
• LogD (pH = 7.4): 1.7949147
• Log P: 2.233345
• Molar Refractivity: 112.135 cm^3
• Polarizability: 37.37423 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.25
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5