4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 432894
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-10-17(2)12-18(11-16)13-25-8-9-26(15-21(25)28)22(29)20-14-27(24-23-20)19-6-4-3-5-7-19/h10-12,14,19H,3-9,13,15H2,1-2H3
• InChIKey: UIPCEQFKCCALER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40206
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2015269
• LogD (pH = 7.4): 3.201527
• Log P: 3.201527
• Molar Refractivity: 123.2586 cm^3
• Polarizability: 42.165413 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.59
• LOG S: -4.37
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4