1-(1-{4-[(1-acetylpiperidin-4-yl)oxy]-2-methoxybenzoyl}piperidin-4-yl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

• ChemBase ID: 127990
• Molecular Formular: C28H33N3O6
• Molecular Mass: 507.57812
• Monoisotopic Mass: 507.23693579
• SMILES: O=C1OCc2ccccc2N1C1CCN(CC1)C(=O)c1ccc(cc1OC)OC1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
• InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(1-acetylpiperidin-4-yl)oxy]-2-methoxybenzoyl}piperidin-4-yl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
• IUPAC Traditional name: 1-(1-{4-[(1-acetylpiperidin-4-yl)oxy]-2-methoxybenzoyl}piperidin-4-yl)-4H-3,1-benzoxazin-2-one
• Synonyms: L-371,257

Database IDs

• CAS Number: 162042-44-6
• PubChem SID: 162222306
• PubChem CID: 6918320
• CHEMBL: 24781
• Wikipedia Title: L-371,257

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4917719
• LogD (pH = 7.4): 1.4917735
• Log P: 1.4917735
• Molar Refractivity: 137.2566 cm^3
• Polarizability: 52.67827 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false