1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 692732
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-16-17(2)20-15-21-19(16)24-13-11-23(12-14-24)18(25)7-6-10-22-8-4-3-5-9-22/h15H,3-14H2,1-2H3
• InChIKey: KZOZIMOFTCWZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• Synonyms: 4,5-dimethyl-6-{4-[4-(1-piperidinyl)butanoyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0752332
• LogD (pH = 7.4): -0.25414026
• Log P: 1.7385808
• Molar Refractivity: 102.4438 cm^3
• Polarizability: 38.421127 Å^3
• Polar Surface Area: 52.57 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: 1.73
• LOG S: -3.2
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5