5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase ID: 823529
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H32N4O4/c29-22-6-5-19(17-28(22)12-11-26-13-15-31-16-14-26)24(30)27-9-7-18(8-10-27)23-25-20-3-1-2-4-21(20)32-23/h1-4,18-19H,5-17H2
• InChIKey: OVBAVDILWHCTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• Synonyms: 5-{[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 47.587368 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23262882
• LogD (pH = 7.4): 0.61257964
• Log P: 0.64722747
• Molar Refractivity: 119.4527 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -0.83