2-cyclopropyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4-methylpyrimidine

• ChemBase ID: 608262
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H22FN3O/c1-13-17(12-22-19(23-13)15-5-6-15)20(25)24-11-3-2-4-18(24)14-7-9-16(21)10-8-14/h7-10,12,15,18H,2-6,11H2,1H3
• InChIKey: ZZYSHLJFSULHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4-methylpyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4-methylpyrimidine
• Synonyms: 2-cyclopropyl-5-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4482348
• LogD (pH = 7.4): 3.4483275
• Log P: 3.4483287
• Molar Refractivity: 94.8504 cm^3
• Polarizability: 35.592953 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.52
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3