1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 633218
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c22-19(7-1-5-18-6-3-13-24-18)21-11-8-17(9-12-21)23-15-16-4-2-10-20-14-16/h2-4,6,10,13-14,17H,1,5,7-9,11-12,15H2
• InChIKey: HZEXGMRBBYUKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 3-[({1-[4-(2-thienyl)butanoyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4612598
• LogD (pH = 7.4): 2.5205836
• Log P: 2.521409
• Molar Refractivity: 96.1583 cm^3
• Polarizability: 37.257732 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.78
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7