3-(1-{3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide

• ChemBase ID: 825318
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCn1c(SCCC(=O)N2CCCC(C2)CCC(=O)N)nc2c1cccc2
• InChI: InChI=1S/C20H28N4O2S/c1-2-24-17-8-4-3-7-16(17)22-20(24)27-13-11-19(26)23-12-5-6-15(14-23)9-10-18(21)25/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,21,25)
• InChIKey: RHQVOHCGMDHXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(1-{3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]propanoyl}piperidin-3-yl)propanamide
• Synonyms: 3-(1-{3-[(1-ethyl-1H-benzimidazol-2-yl)thio]propanoyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.360407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3651896
• LogD (pH = 7.4): 2.381167
• Log P: 2.3813746
• Molar Refractivity: 108.598 cm^3
• Polarizability: 43.25697 Å^3
• Polar Surface Area: 81.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.38
• Polar Surface Area: 81.22 Å^2