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

• ChemBase ID: 642901
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C22H24N4O3/c1-29-20-7-6-16-11-18(5-4-17(16)12-20)22(28)19-3-2-9-25(13-19)21(27)8-10-26-15-23-14-24-26/h4-7,11-12,14-15,19H,2-3,8-10,13H2,1H3
• InChIKey: HAELNPJSSDYPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.321
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8848114
• LogD (pH = 7.4): 1.8850514
• Log P: 1.8850545
• Molar Refractivity: 121.4935 cm^3
• Polarizability: 42.971478 Å^3
• Polar Surface Area: 77.32 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: 2.9
• LOG S: -2.93
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5