3-cyclopentyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide

• ChemBase ID: 479436
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nnn(c1)CCNC(=O)CCC1CCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)CCC1CCCC1
• InChI: InChI=1S/C18H30N6O2/c1-22-10-12-23(13-11-22)18(26)16-14-24(21-20-16)9-8-19-17(25)7-6-15-4-2-3-5-15/h14-15H,2-13H2,1H3,(H,19,25)
• InChIKey: JTNQTNJCZFDTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}propanamide
• IUPAC Traditional name: 3-cyclopentyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}propanamide
• Synonyms: 3-cyclopentyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27509904
• LogD (pH = 7.4): 0.8084517
• Log P: 0.87515885
• Molar Refractivity: 111.0392 cm^3
• Polarizability: 38.041164 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -2.72
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7