N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 505635
• Molecular Formular: C18H20ClFN4O
• Molecular Mass: 362.8290032
• Monoisotopic Mass: 362.13096718
• SMILES: N1(c2nccnc2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20ClFN4O/c19-15-11-14(2-3-16(15)20)23-18(25)4-1-13-5-9-24(10-6-13)17-12-21-7-8-22-17/h2-3,7-8,11-13H,1,4-6,9-10H2,(H,23,25)
• InChIKey: DMYJYMTZIOHPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-(1-pyrazin-2-ylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1276183
• LogD (pH = 7.4): 3.1277301
• Log P: 3.1277316
• Molar Refractivity: 97.3428 cm^3
• Polarizability: 36.07748 Å^3
• Polar Surface Area: 58.12 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: 3.53
• LOG S: -4.86
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5