4-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)benzonitrile

• ChemBase ID: 405349
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCN(CC1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C21H30N4O/c1-17(2)23-9-7-18(8-10-23)15-21(26)25-13-11-24(12-14-25)20-5-3-19(16-22)4-6-20/h3-6,17-18H,7-15H2,1-2H3
• InChIKey: PYCDZVWTNDNZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-{4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-{4-[(1-isopropyl-4-piperidinyl)acetyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8746951
• LogD (pH = 7.4): 0.5354329
• Log P: 2.46001
• Molar Refractivity: 105.9983 cm^3
• Polarizability: 40.358696 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.23
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 4