4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase ID: 412941
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cocc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cocc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,8,10-12,14,18H,4,7,9,13H2,1-2H3
• InChIKey: UCZQJRHAHURCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• Synonyms: 4-[1-(3-furoyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7048857
• LogD (pH = 7.4): 3.7050102
• Log P: 3.7050118
• Molar Refractivity: 105.143 cm^3
• Polarizability: 40.79387 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -5.25
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3