3-(6-methoxynaphthalene-2-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine

• ChemBase ID: 437624
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(C1CN(CCc2c[nH]nc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-7-6-17-11-19(5-4-18(17)12-21)22(26)20-3-2-9-25(15-20)10-8-16-13-23-24-14-16/h4-7,11-14,20H,2-3,8-10,15H2,1H3,(H,23,24)
• InChIKey: LBUDLSPOYQDAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine
• IUPAC Traditional name: 3-(6-methoxynaphthalene-2-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine
• Synonyms: (6-methoxy-2-naphthyl){1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5396242
• LogD (pH = 7.4): 2.3057375
• Log P: 3.3225505
• Molar Refractivity: 108.0015 cm^3
• Polarizability: 42.281185 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.78
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6