4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 389692
• Molecular Formular: C16H24F3N5
• Molecular Mass: 343.3904696
• Monoisotopic Mass: 343.19838045
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(CC2CNCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C16H24F3N5/c1-12-9-14(16(17,18)19)22-15(21-12)24-7-5-23(6-8-24)11-13-3-2-4-20-10-13/h9,13,20H,2-8,10-11H2,1H3
• InChIKey: LZTQSZDYMCQXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-methyl-2-[4-(3-piperidinylmethyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2415662
• LogD (pH = 7.4): -0.67652774
• Log P: 2.2246695
• Molar Refractivity: 88.2158 cm^3
• Polarizability: 32.523815 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.11
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4