5-benzyl-2-methyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 525002
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1)C
• InChI: InChI=1S/C27H31N3O2/c1-19(2)32-25-13-11-22(12-14-25)27(31)30-15-7-10-23(18-30)26-24(17-28-20(3)29-26)16-21-8-5-4-6-9-21/h4-6,8-9,11-14,17,19,23H,7,10,15-16,18H2,1-3H3
• InChIKey: BUJYIPJEDGQXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-benzyl-4-[1-(4-isopropoxybenzoyl)piperidin-3-yl]-2-methylpyrimidine
• Synonyms: 5-benzyl-4-[1-(4-isopropoxybenzoyl)-3-piperidinyl]-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.009533
• LogD (pH = 7.4): 5.0096684
• Log P: 5.00967
• Molar Refractivity: 127.82 cm^3
• Polarizability: 48.77178 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -6.35
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5