2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase ID: 313914
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N1CCN(c2c(C#N)cccc2)CC1)C1N(C)CCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C18H24N4O/c1-20-9-5-4-8-17(20)18(23)22-12-10-21(11-13-22)16-7-3-2-6-15(16)14-19/h2-3,6-7,17H,4-5,8-13H2,1H3
• InChIKey: WLBGRFOZJNSNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile
• Synonyms: 2-{4-[(1-methyl-2-piperidinyl)carbonyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43791035
• LogD (pH = 7.4): 1.3175765
• Log P: 1.9652207
• Molar Refractivity: 91.8458 cm^3
• Polarizability: 34.833065 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.29
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 2