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

• ChemBase ID: 547142
• Molecular Formular: C29H26N4O2
• Molecular Mass: 462.54234
• Monoisotopic Mass: 462.20557609
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C2Oc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H26N4O2/c34-29(26-17-22-9-4-5-11-25(22)35-26)33-16-6-10-23(19-33)27-24(20-7-2-1-3-8-20)18-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-9,11-15,18,23,26H,6,10,16-17,19H2
• InChIKey: VHTKVCMPFYVCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688926
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.597301
• LogD (pH = 7.4): 4.5998845
• Log P: 4.599918
• Molar Refractivity: 144.5647 cm^3
• Polarizability: 53.666615 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: 3.45
• LOG S: -5.76
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4