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

• ChemBase ID: 478221
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-17-6-5-9-19(12-17)13-25-10-11-26(16-21(25)28)22(29)20-15-27(24-23-20)14-18-7-3-2-4-8-18/h5-6,9,12,15,18H,2-4,7-8,10-11,13-14,16H2,1H3
• InChIKey: ZJNVYPQEFYEKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402061
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0031183
• LogD (pH = 7.4): 3.0031185
• Log P: 3.0031185
• Molar Refractivity: 122.9482 cm^3
• Polarizability: 42.241505 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -3.7
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5