3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 728730
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H23N3O3/c1-24-20(9-10-23-24)22(27)25-11-3-4-18(14-25)21(26)17-6-5-16-13-19(28-2)8-7-15(16)12-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
• InChIKey: QQKWVDYCCSFQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(6-methoxynaphthalene-2-carbonyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• Synonyms: (6-methoxy-2-naphthyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.315947
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4341471
• LogD (pH = 7.4): 2.434162
• Log P: 2.4341621
• Molar Refractivity: 118.6691 cm^3
• Polarizability: 41.722538 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -4.29
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3