(2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase ID: 734734
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@H]([C@H](O)C)N)cccn1
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N)O
• InChI: InChI=1S/C21H29N5O2/c1-15-6-3-4-8-18(15)25-10-12-26(13-11-25)20-17(7-5-9-23-20)14-24-21(28)19(22)16(2)27/h3-9,16,19,27H,10-14,22H2,1-2H3,(H,24,28)/t16-,19+/m1/s1
• InChIKey: GPAJGWJRBNSMIV-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• Synonyms: N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539437
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3423352
• LogD (pH = 7.4): 1.0110639
• Log P: 1.6686505
• Molar Refractivity: 111.9663 cm^3
• Polarizability: 42.264503 Å^3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.64
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 6