N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 830213
• Molecular Formular: C23H27ClN2O3S
• Molecular Mass: 446.99008
• Monoisotopic Mass: 446.14309141
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1SC)Cl
• InChI: InChI=1S/C23H27ClN2O3S/c1-29-20-11-10-17(24)14-19(20)25-22(27)12-9-16-6-5-13-26(15-16)23(28)18-7-3-4-8-21(18)30-2/h3-4,7-8,10-11,14,16H,5-6,9,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: YMSPRFKEWYCGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(methylthio)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.564365
• LogD (pH = 7.4): 4.56436
• Log P: 4.5643654
• Molar Refractivity: 124.715 cm^3
• Polarizability: 47.23211 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -6.48
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5