2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 729406
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H23N5O/c1-24-15-18-6-3-2-5-16(18)13-19(24)21(27)26-11-9-25(10-12-26)20-17(14-22)7-4-8-23-20/h2-8,19H,9-13,15H2,1H3
• InChIKey: OWIMIGYIBBFAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.52340376
• LogD (pH = 7.4): 2.0313704
• Log P: 2.2560012
• Molar Refractivity: 105.7826 cm^3
• Polarizability: 39.842793 Å^3
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -3.15
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 2