4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase ID: 738219
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(N1CCC(N2CC(O)COCC2)CC1)c1sccc1
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H22N2O3S/c18-13-10-17(7-8-20-11-13)12-3-5-16(6-4-12)15(19)14-2-1-9-21-14/h1-2,9,12-13,18H,3-8,10-11H2
• InChIKey: HAEOOCQLAXKGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol
• Synonyms: 4-[1-(2-thienylcarbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.097434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.383891
• LogD (pH = 7.4): -0.61416805
• Log P: 0.36209035
• Molar Refractivity: 82.3078 cm^3
• Polarizability: 31.67484 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.38