4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 852503
• Molecular Formular: C20H26ClN5
• Molecular Mass: 371.90694
• Monoisotopic Mass: 371.18767354
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C20H26ClN5/c1-25-12-14-26(15-13-25)19-23-9-6-18(24-19)20(7-10-22-11-8-20)16-4-2-3-5-17(16)21/h2-6,9,22H,7-8,10-15H2,1H3
• InChIKey: UBMLJHDEMACCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(4-methyl-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7581728
• LogD (pH = 7.4): 0.5673479
• Log P: 3.212496
• Molar Refractivity: 118.0653 cm^3
• Polarizability: 41.06493 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.55
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3