1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 821957
• Molecular Formular: C28H33N5O2
• Molecular Mass: 471.59392
• Monoisotopic Mass: 471.26342532
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-21-30-19-25(17-22-7-3-2-4-8-22)26(31-21)24-10-6-12-33(20-24)28(34)27(23-9-5-11-29-18-23)32-13-15-35-16-14-32/h2-5,7-9,11,18-19,24,27H,6,10,12-17,20H2,1H3
• InChIKey: KNJKWCIZLVIRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• Synonyms: 4-[2-[3-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.830664
• LogD (pH = 7.4): 2.978171
• Log P: 2.9804037
• Molar Refractivity: 136.2234 cm^3
• Polarizability: 52.579002 Å^3
• Polar Surface Area: 71.45 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: 3.81
• LOG S: -2.56
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6