1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 379953
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-28-21-12-6-5-11-20(21)23(27)18-10-7-13-26(15-18)16-19-14-24-25-22(19)17-8-3-2-4-9-17/h5-6,11-12,14,17-18H,2-4,7-10,13,15-16H2,1H3,(H,24,25)
• InChIKey: NYYRUXGHQBHJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzoyl)piperidine
• Synonyms: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1985667
• LogD (pH = 7.4): 3.8744354
• Log P: 4.2892847
• Molar Refractivity: 112.59 cm^3
• Polarizability: 43.228626 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: 4.79
• LOG S: -4.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5