4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 834562
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c24-19(17-14-20-21-18(17)15-4-2-1-3-5-15)23-8-6-16(7-9-23)22-10-12-25-13-11-22/h14-16H,1-13H2,(H,20,21)
• InChIKey: MBLFITDNJITEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6977193
• LogD (pH = 7.4): 1.0466707
• Log P: 2.2082596
• Molar Refractivity: 105.2221 cm^3
• Polarizability: 39.921482 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.9
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3