2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 762695
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: c1(cc(no1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1noc(c1)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C28H34N4O2/c33-28(17-21-7-4-5-8-21)30-24-11-6-12-26(18-24)32-15-13-23(14-16-32)29-20-25-19-27(34-31-25)22-9-2-1-3-10-22/h1-3,6,9-12,18-19,21,23,29H,4-5,7-8,13-17,20H2,(H,30,33)
• InChIKey: ZKMUKHSNZWLWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-cyclopentyl-N-[3-(4-{[(5-phenyl-3-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9028634
• LogD (pH = 7.4): 3.6258576
• Log P: 4.55801
• Molar Refractivity: 137.2284 cm^3
• Polarizability: 53.228863 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.87
• LOG S: -7.01
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 8