1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine

• ChemBase ID: 562164
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-29-21-10-6-5-9-19(21)16-25-11-13-26(14-12-25)22(28)20-17-27(24-23-20)15-18-7-3-2-4-8-18/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3
• InChIKey: SKZRYHCOBGSRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-[(2-methoxyphenyl)methyl]piperazine
• Synonyms: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4692404
• LogD (pH = 7.4): 3.2067862
• Log P: 3.2322774
• Molar Refractivity: 124.6891 cm^3
• Polarizability: 43.30322 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.41
• LOG S: -3.16
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5