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

• ChemBase ID: 749356
• Molecular Formular: C21H22ClN5O2
• Molecular Mass: 411.88468
• Monoisotopic Mass: 411.14620265
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O2/c1-29-18-7-4-6-17(13-18)25-9-11-26(12-10-25)21(28)20-15-27(24-23-20)14-16-5-2-3-8-19(16)22/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: WHFGOTBHLZGHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6128252
• LogD (pH = 7.4): 3.613155
• Log P: 3.6131592
• Molar Refractivity: 124.2474 cm^3
• Polarizability: 42.243736 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -4.43
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4