1-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 461572
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-27-15-19(25)23-11-7-17(8-12-23)20(26)24-13-9-21(16-22,10-14-24)18-5-3-2-4-6-18/h2-6,17H,7-15H2,1H3
• InChIKey: UUICHPPKCXLZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-phenyl-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77733946
• LogD (pH = 7.4): 0.7773402
• Log P: 0.77734023
• Molar Refractivity: 102.6674 cm^3
• Polarizability: 39.454617 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -3.18
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4