1-cyclopentyl-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 318108
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c27-20-16-24(13-14-26(20)18-10-4-5-11-18)21(28)19-15-25(23-22-19)12-6-9-17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9-14,16H2
• InChIKey: XKBIXOCMYIBLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.415527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4633453
• LogD (pH = 7.4): 2.4633455
• Log P: 2.4633455
• Molar Refractivity: 117.9312 cm^3
• Polarizability: 40.407925 Å^3
• Polar Surface Area: 71.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -3.98
• Polar Surface Area: 71.33 Å^2