1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 854053
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCCN2CCCCC2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCCN1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-21-15-9-20-19(21)18(25)16-7-13-23(14-8-16)17(24)6-5-12-22-10-3-2-4-11-22/h9,15-16,18,25H,2-8,10-14H2,1H3
• InChIKey: RNZCYLUKMCIGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[4-(1-piperidinyl)butanoyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1377752
• LogD (pH = 7.4): -1.412253
• Log P: 0.5780646
• Molar Refractivity: 99.3634 cm^3
• Polarizability: 38.424183 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: 1.14
• LOG S: -2.71
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6