N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase ID: 828030
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)COc1ccccc1
• InChI: InChI=1S/C27H38N4O3/c1-27(2,31-16-18-33-19-17-31)21-28-22-12-14-30(15-13-22)24-10-8-23(9-11-24)29-26(32)20-34-25-6-4-3-5-7-25/h3-11,22,28H,12-21H2,1-2H3,(H,29,32)
• InChIKey: YLFYNENASSKXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• Synonyms: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37896344
• LogD (pH = 7.4): 0.22715276
• Log P: 2.9769576
• Molar Refractivity: 137.6187 cm^3
• Polarizability: 52.84876 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.38
• LOG S: -3.99
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9