3-benzyl-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 741624
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)nnn(c1)CC1CCCCC1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c27-20-19(13-16-7-3-1-4-8-16)26(12-11-22-20)21(28)18-15-25(24-23-18)14-17-9-5-2-6-10-17/h1,3-4,7-8,15,17,19H,2,5-6,9-14H2,(H,22,27)
• InChIKey: LPJNSPFDFSTFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-2-one
• Synonyms: 3-benzyl-4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7666383
• LogD (pH = 7.4): 2.7666383
• Log P: 2.7666385
• Molar Refractivity: 117.5106 cm^3
• Polarizability: 40.481846 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -3.94
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5