1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 696241
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C21H22N4O3/c1-28-19-7-6-15-9-17(5-4-16(15)10-19)21(27)18-3-2-8-24(11-18)20(26)12-25-14-22-13-23-25/h4-7,9-10,13-14,18H,2-3,8,11-12H2,1H3
• InChIKey: VGEKXENGWHMKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (6-methoxy-2-naphthyl)[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.320244
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.647837
• LogD (pH = 7.4): 1.6480391
• Log P: 1.6480417
• Molar Refractivity: 116.7941 cm^3
• Polarizability: 41.129696 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -2.52