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

• ChemBase ID: 731223
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-9-8-18-15-20(7-6-19(18)16-22)23(27)21-5-2-11-25(17-21)12-4-14-26-13-3-10-24-26/h3,6-10,13,15-16,21H,2,4-5,11-12,14,17H2,1H3
• InChIKey: GUZAPRGQOYWSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.425734
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14630401
• LogD (pH = 7.4): 1.7829646
• Log P: 3.2947729
• Molar Refractivity: 122.8043 cm^3
• Polarizability: 44.124714 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.08
• LOG S: -3.81
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6