1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 499051
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C13H22N4O2/c1-3-12-15-5-7-16(12)9-13(18)17-6-4-10(14)11(8-17)19-2/h5,7,10-11H,3-4,6,8-9,14H2,1-2H3/t10-,11+/m1/s1
• InChIKey: RKNFJOZRNNXRPV-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• Synonyms: (3S*,4R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.762119
• LogD (pH = 7.4): -2.862356
• Log P: -0.81554514
• Molar Refractivity: 71.9074 cm^3
• Polarizability: 28.196936 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -1.77
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4