4-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one

• ChemBase ID: 337280
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CC(O)CN)CC1
• Canonical SMILES: NCC(CC(=O)N1CCC(CC1)c1nccn1CCCN(C)C)O
• InChI: InChI=1S/C17H31N5O2/c1-20(2)7-3-8-22-11-6-19-17(22)14-4-9-21(10-5-14)16(24)12-15(23)13-18/h6,11,14-15,23H,3-5,7-10,12-13,18H2,1-2H3
• InChIKey: MOZBDTSQHNSNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• IUPAC Traditional name: 4-amino-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• Synonyms: 1-amino-4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-4-oxo-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -8.395713
• LogD (pH = 7.4): -5.5395813
• Log P: -1.323811
• Molar Refractivity: 95.2538 cm^3
• Polarizability: 37.00089 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.43
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 8