1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 488723
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-19-11-9-17(10-12-19)24-18-8-5-13-26(15-18)22(27)20-14-23-25-21(20)16-6-3-2-4-7-16/h9-12,14,16,18,24H,2-8,13,15H2,1H3,(H,23,25)
• InChIKey: WUKYXPXEAZIRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.193561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0390692
• LogD (pH = 7.4): 3.39549
• Log P: 3.4026868
• Molar Refractivity: 112.3681 cm^3
• Polarizability: 41.94717 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.23
• LOG S: -5.97
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4