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

• ChemBase ID: 552245
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CCN(CC1)Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c24-18-23(20-5-2-1-3-6-20)10-14-26(15-11-23)22(27)19-8-12-25(13-9-19)17-21-7-4-16-28-21/h1-7,16,19H,8-15,17H2
• InChIKey: JDIXZPMMFJNKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15990289
• LogD (pH = 7.4): 1.6138731
• Log P: 2.509287
• Molar Refractivity: 108.9463 cm^3
• Polarizability: 41.839817 Å^3
• Polar Surface Area: 60.48 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: 2.55
• LOG S: -4.39
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 4