(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 498854
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)[C@@H](Cc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCC(CC1)c1ncc[nH]1)N
• InChI: InChI=1S/C17H21ClN4O/c18-14-3-1-12(2-4-14)11-15(19)17(23)22-9-5-13(6-10-22)16-20-7-8-21-16/h1-4,7-8,13,15H,5-6,9-11,19H2,(H,20,21)/t15-/m1/s1
• InChIKey: QBWKMZJEWUOFDD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (2R)-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)-1-piperidinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5565283
• LogD (pH = 7.4): 0.8606778
• Log P: 1.5963662
• Molar Refractivity: 90.7284 cm^3
• Polarizability: 35.340767 Å^3
• Polar Surface Area: 75.01 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: 1.72
• LOG S: -3.1
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4