4-{1-[4-(2,5-dimethoxybenzoyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 587863
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)CC(c2ncncc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N1CCCC(C1)c1ccncn1)OC
• InChI: InChI=1S/C25H25N3O4/c1-31-20-9-10-23(32-2)21(14-20)24(29)17-5-7-18(8-6-17)25(30)28-13-3-4-19(15-28)22-11-12-26-16-27-22/h5-12,14,16,19H,3-4,13,15H2,1-2H3
• InChIKey: BSCCSJLHIDRYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(2,5-dimethoxybenzoyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 4-{1-[4-(2,5-dimethoxybenzoyl)benzoyl]piperidin-3-yl}pyrimidine
• Synonyms: (2,5-dimethoxyphenyl)(4-{[3-(4-pyrimidinyl)-1-piperidinyl]carbonyl}phenyl)methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0486913
• LogD (pH = 7.4): 3.0487177
• Log P: 3.0487182
• Molar Refractivity: 121.3297 cm^3
• Polarizability: 46.12988 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.32
• LOG S: -3.31
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 4