5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 315177
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: C(=O)(N1CCC(Cc2c(F)cccc2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H21FN4O/c23-20-6-2-1-4-17(20)12-16-7-10-27(11-8-16)22(28)19-14-25-21(26-15-19)18-5-3-9-24-13-18/h1-6,9,13-16H,7-8,10-12H2
• InChIKey: CULYHIDTKJSXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2324271
• LogD (pH = 7.4): 3.2406366
• Log P: 3.2407424
• Molar Refractivity: 116.4513 cm^3
• Polarizability: 40.2489 Å^3
• Polar Surface Area: 58.98 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: 2.5
• LOG S: -4.08
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4