1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 449369
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: N1(C(=O)CCn2cnnc2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H20ClN5O/c17-15-3-1-2-14(10-15)11-20-6-8-22(9-7-20)16(23)4-5-21-12-18-19-13-21/h1-3,10,12-13H,4-9,11H2
• InChIKey: WSZPXEPVWGGJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 1-(3-chlorobenzyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0988444
• LogD (pH = 7.4): 0.6245951
• Log P: 0.64904314
• Molar Refractivity: 91.9928 cm^3
• Polarizability: 34.47842 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.47
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5