3-[1-(2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetyl)piperidin-4-yl]benzonitrile

• ChemBase ID: 484818
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C23H29N3O2/c24-15-18-5-4-6-20(13-18)19-7-11-25(12-8-19)22(28)16-26-17-23(14-21(26)27)9-2-1-3-10-23/h4-6,13,19H,1-3,7-12,14,16-17H2
• InChIKey: VLUZURTZQFNITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetyl)piperidin-4-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetyl)piperidin-4-yl]benzonitrile
• Synonyms: 3-{1-[(3-oxo-2-azaspiro[4.5]dec-2-yl)acetyl]-4-piperidinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478024
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5026987
• LogD (pH = 7.4): 2.5026987
• Log P: 2.5026987
• Molar Refractivity: 108.2325 cm^3
• Polarizability: 41.851955 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -5.02
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3