2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase ID: 539235
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4/c21-13-17-7-3-9-22-20(17)23-18-8-4-10-24(14-18)19-11-15-5-1-2-6-16(15)12-19/h1-3,5-7,9,18-19H,4,8,10-12,14H2,(H,22,23)
• InChIKey: LVAFDJVYISUHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.126589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13885854
• LogD (pH = 7.4): 1.7835954
• Log P: 3.2759042
• Molar Refractivity: 97.7077 cm^3
• Polarizability: 36.657703 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.08
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 3