1-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 508323
• Molecular Formular: C28H33N5O2
• Molecular Mass: 471.59392
• Monoisotopic Mass: 471.26342532
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)C(N2CCOCC2)C)CCC1
• Canonical SMILES: CC(C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C28H33N5O2/c1-20-6-3-4-8-24(20)25-18-30-27(22-9-11-29-12-10-22)31-26(25)23-7-5-13-33(19-23)28(34)21(2)32-14-16-35-17-15-32/h3-4,6,8-12,18,21,23H,5,7,13-17,19H2,1-2H3
• InChIKey: BBVAQJSOXHTUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(1-methyl-2-{3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9959342
• LogD (pH = 7.4): 3.5144014
• Log P: 3.527254
• Molar Refractivity: 147.5863 cm^3
• Polarizability: 54.730114 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -2.62
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5