1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 469730
• Molecular Formular: C25H29N3OS
• Molecular Mass: 419.58226
• Monoisotopic Mass: 419.20313356
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CN(C(=O)CCCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C25H29N3OS/c1-19-26-17-22(16-20-8-3-2-4-9-20)25(27-19)21-10-6-14-28(18-21)24(29)13-5-11-23-12-7-15-30-23/h2-4,7-9,12,15,17,21H,5-6,10-11,13-14,16,18H2,1H3
• InChIKey: LMMUZKLPCXUEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 5-benzyl-2-methyl-4-{1-[4-(2-thienyl)butanoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2734017
• LogD (pH = 7.4): 5.2735376
• Log P: 5.273539
• Molar Refractivity: 122.4867 cm^3
• Polarizability: 46.958588 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.72
• LOG S: -6.49
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7