2-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 481691
• Molecular Formular: C22H22N4
• Molecular Mass: 342.43688
• Monoisotopic Mass: 342.18444672
• SMILES: c1(N2CCN(Cc3c4c(ccc3C)cccc4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C22H22N4/c1-17-8-9-18-5-2-3-7-20(18)21(17)16-25-11-13-26(14-12-25)22-19(15-23)6-4-10-24-22/h2-10H,11-14,16H2,1H3
• InChIKey: JDRJSJGBAHBCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[(2-methyl-1-naphthyl)methyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7672955
• LogD (pH = 7.4): 3.5413878
• Log P: 4.388662
• Molar Refractivity: 106.5189 cm^3
• Polarizability: 41.349575 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -4.04
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3