3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 313837
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(13-25-16(3)21-15(2)22-25)19(26)23-8-10-24(11-9-23)20(27)17-6-5-7-18(12-17)28-4/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: XSRSMQSTMHCMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
• Synonyms: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(3-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9970675
• LogD (pH = 7.4): 0.99799395
• Log P: 0.99800575
• Molar Refractivity: 117.6297 cm^3
• Polarizability: 39.973824 Å^3
• Polar Surface Area: 80.56 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: 0.38
• LOG S: -2.33
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5