2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 530205
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(scc(c1)CC(=O)N1CCC(CC1)OCc1cnccc1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)18-9-16(13-25-18)10-19(23)21-7-4-17(5-8-21)24-12-15-3-2-6-20-11-15/h2-3,6,9,11,13,17H,4-5,7-8,10,12H2,1H3
• InChIKey: ACTAARLIBJCEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 1-(4-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1297702
• LogD (pH = 7.4): 1.189094
• Log P: 1.1899194
• Molar Refractivity: 97.2051 cm^3
• Polarizability: 37.345127 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -1.55
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6