1-(4-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase ID: 717553
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CCC(CC1)C(O)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC(CC1)C(O)C
• InChI: InChI=1S/C18H25NO4/c1-3-17(21)15-4-6-16(7-5-15)23-12-18(22)19-10-8-14(9-11-19)13(2)20/h4-7,13-14,20H,3,8-12H2,1-2H3
• InChIKey: OEVVHIFOCVKOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3873861
• LogD (pH = 7.4): 1.3873861
• Log P: 1.3873861
• Molar Refractivity: 88.2122 cm^3
• Polarizability: 34.262993 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.62
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6