1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 636736
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1)C1(C)CCCCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-24(14-6-3-7-15-24)23(28)27-16-12-20(13-17-27)22-21(18-25-26-22)11-10-19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,25,26)
• InChIKey: PPCLOIAOQQSLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(1-methylcyclohexyl)carbonyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.040223
• LogD (pH = 7.4): 5.040362
• Log P: 5.040364
• Molar Refractivity: 114.7282 cm^3
• Polarizability: 43.958996 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.97
• LOG S: -5.84
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5