[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol

• ChemBase ID: 351933
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)CO)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)12-13-23-11-9-21-19(23)18-4-3-10-24(14-18)20(26)17-7-5-16(15-25)6-8-17/h5-9,11,18,25H,3-4,10,12-15H2,1-2H3
• InChIKey: AUWOZONYNNCJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol
• IUPAC Traditional name: [4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol
• Synonyms: {4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3083684
• LogD (pH = 7.4): -0.35289565
• Log P: 1.1764134
• Molar Refractivity: 103.6992 cm^3
• Polarizability: 39.31251 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.4
• LOG S: -2.77
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6