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

• ChemBase ID: 521176
• Molecular Formular: C18H25ClN6O
• Molecular Mass: 376.8837
• Monoisotopic Mass: 376.17783713
• SMILES: n1c(nn(c1CC)C)NC(=O)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H25ClN6O/c1-3-16-21-17(23-24(16)2)22-18(26)20-14-8-10-25(11-9-14)12-13-6-4-5-7-15(13)19/h4-7,14H,3,8-12H2,1-2H3,(H2,20,22,23,26)
• InChIKey: RVQPXOXLPIYGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-[1-(2-chlorobenzyl)piperidin-4-yl]-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5736345
• LogD (pH = 7.4): 2.2617078
• Log P: 2.7001376
• Molar Refractivity: 116.454 cm^3
• Polarizability: 39.13201 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: 3.08
• LOG S: -4.58
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5