1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 482445
• Molecular Formular: C24H35N3O
• Molecular Mass: 381.5542
• Monoisotopic Mass: 381.27801276
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H35N3O/c1-26-16-23(17-27-14-6-7-19(15-27)18-28-2)24(25-26)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h10-13,16,19-20H,3-9,14-15,17-18H2,1-2H3
• InChIKey: JZZMMVOGYIZJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• Synonyms: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6318319
• LogD (pH = 7.4): 3.0664072
• Log P: 4.9539113
• Molar Refractivity: 127.6546 cm^3
• Polarizability: 46.36548 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.81
• LOG S: -5.69
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5