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

• ChemBase ID: 672435
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H27N3O3/c1-26-15-17(14-25-26)5-10-23(28)27-11-3-4-21(16-27)24(29)20-7-6-19-13-22(30-2)9-8-18(19)12-20/h6-9,12-15,21H,3-5,10-11,16H2,1-2H3
• InChIKey: AUIDFNWAWMJFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.618526 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.321009
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9387915
• LogD (pH = 7.4): 2.9388938
• Log P: 2.938895
• Molar Refractivity: 127.444 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -4.5