1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 335466
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1NCC2(C1)CCNCC2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1NCC2(C1)CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c22-15-21(17-4-2-1-3-5-17)8-12-25(13-9-21)19(26)18-14-20(16-24-18)6-10-23-11-7-20/h1-5,18,23-24H,6-14,16H2
• InChIKey: DQRBBJWXKGPAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-4-phenyl-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.475979
• LogD (pH = 7.4): -4.213746
• Log P: 0.9671753
• Molar Refractivity: 101.737 cm^3
• Polarizability: 39.86762 Å^3
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.92
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 2