1-(morpholin-4-yl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 316567
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-20(23-10-12-26-13-11-23)16-22-8-6-17(7-9-22)18-14-21-24(15-18)19-4-2-1-3-5-19/h1-6,14-15H,7-13,16H2
• InChIKey: YOVGKDNFZISZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 4-{[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.011040887
• LogD (pH = 7.4): 1.2374418
• Log P: 1.3361309
• Molar Refractivity: 102.6061 cm^3
• Polarizability: 39.465065 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.96
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4