3-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 472515
• Molecular Formular: C18H21ClN2O3S2
• Molecular Mass: 412.95394
• Monoisotopic Mass: 412.06821222
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C18H21ClN2O3S2/c19-16-7-9-18(25-16)26(23,24)21-12-10-14(11-13-21)6-8-17(22)20-15-4-2-1-3-5-15/h1-5,7,9,14H,6,8,10-13H2,(H,20,22)
• InChIKey: QLZKONBWCKXURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-{1-[(5-chloro-2-thienyl)sulfonyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8836899
• LogD (pH = 7.4): 3.8836899
• Log P: 3.8836899
• Molar Refractivity: 104.075 cm^3
• Polarizability: 41.077305 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.52
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5