(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one

• ChemBase ID: 653925
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(CN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C19H27N5O2/c1-19(2)12-23(18(25)15(20)10-14-11-21-13-22-14)8-9-24(19)16-6-4-5-7-17(16)26-3/h4-7,11,13,15H,8-10,12,20H2,1-3H3,(H,21,22)/t15-/m0/s1
• InChIKey: VFYRABIJEWRBHX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7784668
• LogD (pH = 7.4): 0.32938734
• Log P: 0.9070982
• Molar Refractivity: 101.1777 cm^3
• Polarizability: 38.97711 Å^3
• Polar Surface Area: 87.48 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: 1.1
• LOG S: -2.75
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 5