(2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide

• ChemBase ID: 369217
• Molecular Formular: C21H40N4O2S
• Molecular Mass: 412.6329
• Monoisotopic Mass: 412.28719754
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(CC1CCN(CC1)C1CCN(CC1)C)CC)NC(=O)C
• InChI: InChI=1S/C21H40N4O2S/c1-5-24(21(27)20(10-15-28-4)22-17(2)26)16-18-6-13-25(14-7-18)19-8-11-23(3)12-9-19/h18-20H,5-16H2,1-4H3,(H,22,26)/t20-/m0/s1
• InChIKey: HCVHCUVGYPEDDG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-ethyl-N~1~-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.993372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.681769
• LogD (pH = 7.4): -2.3553028
• Log P: 0.40299416
• Molar Refractivity: 119.1142 cm^3
• Polarizability: 46.479706 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -1.95
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7