2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 557836
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(c2c(C#N)cccn2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C22H27N5O/c1-28-21-9-3-2-8-20(21)26-14-12-25(13-15-26)19-7-5-11-27(17-19)22-18(16-23)6-4-10-24-22/h2-4,6,8-10,19H,5,7,11-15,17H2,1H3
• InChIKey: WJIHBSRTWYLCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.240525
• LogD (pH = 7.4): 2.9325697
• Log P: 3.3789485
• Molar Refractivity: 112.6069 cm^3
• Polarizability: 42.30043 Å^3
• Polar Surface Area: 55.63 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: 2.97
• LOG S: -3.75
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4