1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 637739
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: N1(C(=O)COc2ccccc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)COc1ccccc1
• InChI: InChI=1S/C24H32N4O3S/c1-19-16-25-24(32-15-12-27-10-13-30-14-11-27)26-23(19)20-6-5-9-28(17-20)22(29)18-31-21-7-3-2-4-8-21/h2-4,7-8,16,20H,5-6,9-15,17-18H2,1H3
• InChIKey: BIGRLRNUJBYSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethanone
• Synonyms: 4-[2-({5-methyl-4-[1-(phenoxyacetyl)-3-piperidinyl]-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580568
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1914861
• LogD (pH = 7.4): 2.9045866
• Log P: 2.92832
• Molar Refractivity: 128.1623 cm^3
• Polarizability: 49.563667 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8