3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 773044
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H17ClN2O2S/c17-15-6-5-14(22-15)16(20)19-8-2-4-13(10-19)21-11-12-3-1-7-18-9-12/h1,3,5-7,9,13H,2,4,8,10-11H2
• InChIKey: LIUWNUYSHJMEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8194017
• LogD (pH = 7.4): 2.8787246
• Log P: 2.87955
• Molar Refractivity: 86.4948 cm^3
• Polarizability: 33.512665 Å^3
• Polar Surface Area: 42.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -2.29
• Polar Surface Area: 42.43 Å^2