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

• ChemBase ID: 318858
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C18H22N2OS/c21-18(5-1-3-17-4-2-14-22-17)20-12-8-16(9-13-20)15-6-10-19-11-7-15/h2,4,6-7,10-11,14,16H,1,3,5,8-9,12-13H2
• InChIKey: QUOLSSWDYAGLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9917974
• LogD (pH = 7.4): 3.1052232
• Log P: 3.106939
• Molar Refractivity: 89.8558 cm^3
• Polarizability: 34.72276 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -2.82
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5