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

• ChemBase ID: 320799
• Molecular Formular: C16H19Cl2N5O
• Molecular Mass: 368.26096
• Monoisotopic Mass: 367.09666561
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H19Cl2N5O/c17-13-2-1-12(8-14(13)18)22-3-5-23(6-4-22)16(24)15(19)7-11-9-20-10-21-11/h1-2,8-10,15H,3-7,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: VIXWPNUICJNOQW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.109645
• LogD (pH = 7.4): 0.99799144
• Log P: 1.5757071
• Molar Refractivity: 95.2671 cm^3
• Polarizability: 36.581585 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -3.26
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4