4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 865126
• Molecular Formular: C19H32N2O
• Molecular Mass: 304.47018
• Monoisotopic Mass: 304.25146365
• SMILES: N1(CC(N(C)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H32N2O/c1-19(2,22)12-11-16-7-9-17(10-8-16)14-21-13-5-6-18(15-21)20(3)4/h7-10,18,22H,5-6,11-15H2,1-4H3
• InChIKey: ZLWQYVZQOTXHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[3-(dimethylamino)-1-piperidinyl]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.76724577
• LogD (pH = 7.4): 0.72271764
• Log P: 3.0618834
• Molar Refractivity: 95.0599 cm^3
• Polarizability: 37.171497 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.385125
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.38
• LOG S: -2.44
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3