3-({[1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 829696
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H24N2O2S/c1-2-5-18-10-16(14-24-18)19(22)21-9-4-7-17(12-21)23-13-15-6-3-8-20-11-15/h3,6,8,10-11,14,17H,2,4-5,7,9,12-13H2,1H3
• InChIKey: KZHRMAJBUHVXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(5-propyl-3-thienyl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4519196
• LogD (pH = 7.4): 3.5112426
• Log P: 3.512068
• Molar Refractivity: 96.9273 cm^3
• Polarizability: 36.975246 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.76
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6