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

• ChemBase ID: 536034
• Molecular Formular: C22H24FN3S
• Molecular Mass: 381.5094632
• Monoisotopic Mass: 381.167497
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1sccc1C)C
• InChI: InChI=1S/C22H24FN3S/c1-15-9-11-27-21(15)14-26-10-3-4-18(13-26)22-20(12-24-16(2)25-22)17-5-7-19(23)8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3
• InChIKey: VFSOFEUHNODUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7923102
• LogD (pH = 7.4): 3.20622
• Log P: 5.266246
• Molar Refractivity: 109.4068 cm^3
• Polarizability: 42.671787 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -5.55
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4