6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 581291
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C20H29N5O/c21-16-18-6-7-19(22-17-18)24-12-14-25(15-13-24)20(26)8-11-23-9-4-2-1-3-5-10-23/h6-7,17H,1-5,8-15H2
• InChIKey: HTOXGCXFUZHEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[3-(azocan-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-[4-(3-azocan-1-ylpropanoyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2054887
• LogD (pH = 7.4): -0.3069701
• Log P: 2.2561996
• Molar Refractivity: 104.1585 cm^3
• Polarizability: 39.45981 Å^3
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.72
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 4