5-benzyl-4-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidine

• ChemBase ID: 420862
• Molecular Formular: C27H27N5O
• Molecular Mass: 437.53618
• Monoisotopic Mass: 437.22156051
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N5O/c1-20-29-17-24(16-21-6-3-2-4-7-21)26(30-20)23-8-5-14-31(18-23)27(33)22-9-11-25(12-10-22)32-15-13-28-19-32/h2-4,6-7,9-13,15,17,19,23H,5,8,14,16,18H2,1H3
• InChIKey: QURPJPSQDARNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidine
• IUPAC Traditional name: 5-benzyl-4-{1-[4-(imidazol-1-yl)benzoyl]piperidin-3-yl}-2-methylpyrimidine
• Synonyms: 5-benzyl-4-{1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinyl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5767365
• LogD (pH = 7.4): 4.110956
• Log P: 4.146849
• Molar Refractivity: 140.1378 cm^3
• Polarizability: 49.66512 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -6.27
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5