1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-4-carbonitrile

• ChemBase ID: 607397
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(N1CCC(C#N)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-18(2,22)9-6-14-4-3-5-16(12-14)17(21)20-10-7-15(13-19)8-11-20/h3-5,12,15,22H,6-11H2,1-2H3
• InChIKey: LWCINZJBHRBMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-4-carbonitrile
• Synonyms: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0653293
• LogD (pH = 7.4): 2.0653296
• Log P: 2.0653296
• Molar Refractivity: 87.5199 cm^3
• Polarizability: 33.070957 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -2.19
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 4