5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 689838
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(ncc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c21-18-5-3-16(4-6-18)15-24-9-11-25(12-10-24)19(27)17-13-22-20(23-14-17)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12,15H2
• InChIKey: QXVJURBNDAQRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-{[4-(4-fluorobenzyl)piperazin-1-yl]carbonyl}-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.590258
• LogD (pH = 7.4): 2.2352896
• Log P: 2.2546499
• Molar Refractivity: 104.3888 cm^3
• Polarizability: 38.424366 Å^3
• Polar Surface Area: 52.57 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: 1.77
• LOG S: -3.4
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4