5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 738073
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C22H31N5/c1-19-6-5-7-20(14-19)17-25-10-12-26(13-11-25)18-21-15-23-22(24-16-21)27-8-3-2-4-9-27/h5-7,14-16H,2-4,8-13,17-18H2,1H3
• InChIKey: LRRNCCUFFGGHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-2-(piperidin-1-yl)pyrimidine
• Synonyms: 5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-2-(1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1925989
• LogD (pH = 7.4): 2.9621372
• Log P: 3.7133424
• Molar Refractivity: 113.4855 cm^3
• Polarizability: 42.906338 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.22
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5