5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 667318
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-16-4-6-19(7-5-16)28-20-8-11-26(12-9-20)22(27)18-14-24-21(25-15-18)17-3-2-10-23-13-17/h2-7,10,13-15,20H,8-9,11-12H2,1H3
• InChIKey: BHZFVDDDGFNNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5365725
• LogD (pH = 7.4): 2.5447817
• Log P: 2.5448875
• Molar Refractivity: 117.8737 cm^3
• Polarizability: 41.272015 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -3.73
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4