N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 638896
• Molecular Formular: C24H34N6O2
• Molecular Mass: 438.56576
• Monoisotopic Mass: 438.27432436
• SMILES: c1(nnn(c1)CCCNC(=O)C1(c2ccccc2)CCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H34N6O2/c1-28-15-17-29(18-16-28)22(31)21-19-30(27-26-21)14-8-13-25-23(32)24(11-6-3-7-12-24)20-9-4-2-5-10-20/h2,4-5,9-10,19H,3,6-8,11-18H2,1H3,(H,25,32)
• InChIKey: ZFBQSMWHQNMTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2856572
• LogD (pH = 7.4): 2.3695636
• Log P: 2.4363353
• Molar Refractivity: 135.9255 cm^3
• Polarizability: 47.60218 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: 3.34
• LOG S: -4.36
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7