3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 360879
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C22H33N3O3S/c1-16-5-4-6-19(15-16)24-21(27)8-7-18-9-12-25(13-10-18)22(28)20(11-14-29-3)23-17(2)26/h4-6,15,18,20H,7-14H2,1-3H3,(H,23,26)(H,24,27)/t20-/m0/s1
• InChIKey: DWRXPBCJIQIHGO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2S)-2-acetamido-4-(methylsulfanyl)butanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-[1-(N-acetyl-L-methionyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.849918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1859772
• LogD (pH = 7.4): 2.1859758
• Log P: 2.1859772
• Molar Refractivity: 119.5219 cm^3
• Polarizability: 45.666916 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -5.48
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8