2-{4-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 824547
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CCN(c2c(C#N)cccc2)CC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C20H28N4O2/c1-26-15-14-22-8-6-17(7-9-22)20(25)24-12-10-23(11-13-24)19-5-3-2-4-18(19)16-21/h2-5,17H,6-15H2,1H3
• InChIKey: ISFMYCVDDDJDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}piperazin-1-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5713005
• LogD (pH = 7.4): 0.13530949
• Log P: 1.45105
• Molar Refractivity: 103.2993 cm^3
• Polarizability: 39.210163 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.83
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5