1-{3-azaspiro[5.5]undecan-9-yl}-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 539815
• Molecular Formular: C22H31N3
• Molecular Mass: 337.50164
• Monoisotopic Mass: 337.25179801
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C1CCC2(CC1)CCNCC2)c1ccccc1
• InChI: InChI=1S/C22H31N3/c23-18-22(19-4-2-1-3-5-19)12-16-25(17-13-22)20-6-8-21(9-7-20)10-14-24-15-11-21/h1-5,20,24H,6-17H2
• InChIKey: DQVFYAFYGAQFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-azaspiro[5.5]undecan-9-yl}-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-{3-azaspiro[5.5]undecan-9-yl}-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-(3-azaspiro[5.5]undec-9-yl)-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2446146
• LogD (pH = 7.4): -1.2566515
• Log P: 3.2574399
• Molar Refractivity: 103.2134 cm^3
• Polarizability: 40.538136 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.63
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2