4-[1-(oxolane-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 449430
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)C1COCC1
• InChI: InChI=1S/C25H26N4O2/c30-25(21-10-14-31-17-21)29-12-8-19(9-13-29)23-22(18-5-2-1-3-6-18)16-27-24(28-23)20-7-4-11-26-15-20/h1-7,11,15-16,19,21H,8-10,12-14,17H2
• InChIKey: BBXJVSQVYMYBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(oxolane-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(oxolane-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-phenyl-2-(3-pyridinyl)-4-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.780474
• LogD (pH = 7.4): 2.789081
• Log P: 2.7891922
• Molar Refractivity: 129.6974 cm^3
• Polarizability: 47.753017 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: 1.66
• LOG S: -3.79
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4