(2S,3R)-2-amino-1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-hydroxybutan-1-one

• ChemBase ID: 823343
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)Cc1ccccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1)N)O
• InChI: InChI=1S/C19H26N4O2/c1-14(24)17(20)19(25)22-10-7-16(8-11-22)18-21-9-12-23(18)13-15-5-3-2-4-6-15/h2-6,9,12,14,16-17,24H,7-8,10-11,13,20H2,1H3/t14-,17+/m1/s1
• InChIKey: OCBCQQKKRAUOMK-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-hydroxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-hydroxybutan-1-one
• Synonyms: (2R,3S)-3-amino-4-[4-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.330232
• LogD (pH = 7.4): -0.0036347872
• Log P: 0.6538093
• Molar Refractivity: 96.7764 cm^3
• Polarizability: 37.695744 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.78
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5