3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}benzonitrile

• ChemBase ID: 759397
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C(=O)(N1CCC(c2cc(C#N)ccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C24H28N2O2/c1-24(2,28)12-9-18-5-3-8-22(15-18)23(27)26-13-10-20(11-14-26)21-7-4-6-19(16-21)17-25/h3-8,15-16,20,28H,9-14H2,1-2H3
• InChIKey: DHNJMAXTELXROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}benzonitrile
• Synonyms: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0615554
• LogD (pH = 7.4): 4.0615554
• Log P: 4.0615554
• Molar Refractivity: 112.6659 cm^3
• Polarizability: 42.816025 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.58
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 5