3-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 419152
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cn1c(=O)oc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C23H26N2O5/c26-17-23(12-14-29-18-7-2-1-3-8-18)11-6-13-24(16-23)21(27)15-25-19-9-4-5-10-20(19)30-22(25)28/h1-5,7-10,26H,6,11-17H2
• InChIKey: JHJHEWBSMSKUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9686959
• LogD (pH = 7.4): 1.9686958
• Log P: 1.9686959
• Molar Refractivity: 110.6563 cm^3
• Polarizability: 43.112343 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.53
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 7