4-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]pyridine

• ChemBase ID: 570455
• Molecular Formular: C15H15ClN2OS
• Molecular Mass: 306.8104
• Monoisotopic Mass: 306.05936179
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H15ClN2OS/c16-14-2-1-13(20-14)15(19)18-9-5-12(6-10-18)11-3-7-17-8-4-11/h1-4,7-8,12H,5-6,9-10H2
• InChIKey: SJVABEFEAKHSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 4-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]pyridine
• Synonyms: 4-{1-[(5-chloro-2-thienyl)carbonyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8925357
• LogD (pH = 7.4): 3.0059612
• Log P: 3.007677
• Molar Refractivity: 80.4131 cm^3
• Polarizability: 30.957787 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -2.4
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2