3-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 319150
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N2O3S/c22-18(17-6-3-13-25-17)14-7-9-20(10-8-14)11-12-21-15-4-1-2-5-16(15)24-19(21)23/h1-6,13-14,18,22H,7-12H2
• InChIKey: UBEAUNQEQXZBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41473976
• LogD (pH = 7.4): 2.1451528
• Log P: 2.690119
• Molar Refractivity: 97.1142 cm^3
• Polarizability: 37.71231 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.18
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 5