3-(3,4-dimethoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 866058
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C20H27N3O3/c1-25-18-8-7-16(14-19(18)26-2)20(24)17-6-3-10-22(15-17)11-5-13-23-12-4-9-21-23/h4,7-9,12,14,17H,3,5-6,10-11,13,15H2,1-2H3
• InChIKey: CJKRRGYGKQMKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: (3,4-dimethoxyphenyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Log P: 2.1476247
• Molar Refractivity: 112.8173 cm^3
• Polarizability: 39.111298 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.54504
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8778604
• LogD (pH = 7.4): 0.8275384

供应商提供(Chembridge)

• Log P: 2.66
• LOG S: -2.45
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0