N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 614117
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-12-17(9-10-21(16)29-2)13-26-11-5-8-19(14-26)27-15-20(24-25-27)22(28)23-18-6-3-4-7-18/h9-10,12,15,18-19H,3-8,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: CGFHJETWPKXDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8259727
• LogD (pH = 7.4): 2.5986414
• Log P: 3.399531
• Molar Refractivity: 124.682 cm^3
• Polarizability: 43.227413 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -5.06
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5