N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 630107
• Molecular Formular: C17H18ClFN4O
• Molecular Mass: 348.8024232
• Monoisotopic Mass: 348.11531712
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H18ClFN4O/c1-11-20-7-4-16(21-11)12-5-8-23(9-6-12)17(24)22-13-2-3-14(18)15(19)10-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24)
• InChIKey: FCPNZDGNIZULBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2151437
• LogD (pH = 7.4): 3.215444
• Log P: 3.2154493
• Molar Refractivity: 92.0887 cm^3
• Polarizability: 34.168194 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.96
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2