4-{4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 766620
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(C1CN(CCC1)CCOC)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H28N4O2/c1-26-14-13-22-8-2-3-18(16-22)20(25)24-11-9-23(10-12-24)19-6-4-17(15-21)5-7-19/h4-7,18H,2-3,8-14,16H2,1H3
• InChIKey: RYQSRCBKAWVGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-(4-{[1-(2-methoxyethyl)piperidin-3-yl]carbonyl}piperazin-1-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5878192
• LogD (pH = 7.4): 0.011229529
• Log P: 1.6069576
• Molar Refractivity: 103.1453 cm^3
• Polarizability: 39.20799 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: 1.19
• LOG S: -3.08
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5