1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 537493
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N1(Cc2ccc(C(=O)C)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(cc1)C(=O)C)O)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)12-19(22)18-8-10-20(11-9-18)13-16-4-6-17(7-5-16)15(3)21/h4-7,14,18-19,22H,8-13H2,1-3H3
• InChIKey: IBWMPMPAXOCAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60745716
• LogD (pH = 7.4): 2.3465784
• Log P: 2.9216356
• Molar Refractivity: 91.6382 cm^3
• Polarizability: 35.746323 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -2.89
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6