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

• ChemBase ID: 840055
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c20-18(12-17-13-21-14-22-17)19(24)23-10-8-16(9-11-23)7-6-15-4-2-1-3-5-15/h1-5,13-14,16,18H,6-12,20H2,(H,21,22)/t18-/m0/s1
• InChIKey: IANKVLQYBWEALS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8956747
• LogD (pH = 7.4): 1.2119545
• Log P: 1.7897044
• Molar Refractivity: 95.0965 cm^3
• Polarizability: 37.08389 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.51
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 6