(2S)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-hydroxypropan-1-one

• ChemBase ID: 399641
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](N)CO)CC1)CC1CC1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1nccn1CC1CC1)N
• InChI: InChI=1S/C15H24N4O2/c16-13(10-20)15(21)18-6-3-12(4-7-18)14-17-5-8-19(14)9-11-1-2-11/h5,8,11-13,20H,1-4,6-7,9-10,16H2/t13-/m0/s1
• InChIKey: PPMKECYCVCCLHD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• Synonyms: (2S)-2-amino-3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6504772
• LogD (pH = 7.4): -1.3120492
• Log P: -0.7066615
• Molar Refractivity: 79.687 cm^3
• Polarizability: 31.07434 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: 0.05
• LOG S: -2.69
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5