N-[(2-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 599901
• Molecular Formular: C19H27ClN2O2S
• Molecular Mass: 382.94788
• Monoisotopic Mass: 382.14817679
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O2S/c1-25-12-10-19(24)22-11-4-5-15(14-22)8-9-18(23)21-13-16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,21,23)
• InChIKey: ZDOSAKMETWYRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[3-(methylthio)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0046926
• LogD (pH = 7.4): 3.0046928
• Log P: 3.0046928
• Molar Refractivity: 104.9578 cm^3
• Polarizability: 40.888004 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -4.77
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7