N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase ID: 451686
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C18H28N4O/c1-21-14-16(13-19-21)15-7-10-22(11-8-15)12-9-18(23)20-17-5-3-2-4-6-17/h7,13-14,17H,2-6,8-12H2,1H3,(H,20,23)
• InChIKey: RERLNSRZFVBTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• Synonyms: N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0018135
• LogD (pH = 7.4): 0.7703605
• Log P: 1.70928
• Molar Refractivity: 104.8902 cm^3
• Polarizability: 35.787563 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.26
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5