4-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase ID: 706735
• Molecular Formular: C28H33FN4
• Molecular Mass: 444.5868232
• Monoisotopic Mass: 444.2689253
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H33FN4/c1-21-30-18-27(23-9-11-25(29)12-10-23)28(31-21)24-8-5-15-33(20-24)26-13-16-32(17-14-26)19-22-6-3-2-4-7-22/h2-4,6-7,9-12,18,24,26H,5,8,13-17,19-20H2,1H3
• InChIKey: WWOLLDFVGFLJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• Synonyms: 1'-benzyl-3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3235825
• LogD (pH = 7.4): 2.378237
• Log P: 4.889505
• Molar Refractivity: 132.9268 cm^3
• Polarizability: 52.31293 Å^3
• Polar Surface Area: 32.26 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: 4.3
• LOG S: -5.29
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5