(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 519885
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N6O/c1-12-3-2-4-16-17(12)24-18(23-16)13-5-7-25(8-6-13)19(26)15(20)9-14-10-21-11-22-14/h2-4,10-11,13,15H,5-9,20H2,1H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: UZFSFYIXAINEQF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.204842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.219001
• LogD (pH = 7.4): 0.23685166
• Log P: 0.82182443
• Molar Refractivity: 99.2975 cm^3
• Polarizability: 39.5544 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.1
• LOG S: -2.71
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4