1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile

• ChemBase ID: 342860
• Molecular Formular: C21H22N2
• Molecular Mass: 302.41278
• Monoisotopic Mass: 302.17829871
• SMILES: c12c(c3ccc(C4(C#N)CCCC4)cc3)cccc1CNCC2
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C21H22N2/c22-15-21(11-1-2-12-21)18-8-6-16(7-9-18)19-5-3-4-17-14-23-13-10-20(17)19/h3-9,23H,1-2,10-14H2
• InChIKey: JIDHGJDYBQWAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile
• Synonyms: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentanecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.275913
• LogD (pH = 7.4): 2.4203215
• Log P: 4.4388175
• Molar Refractivity: 94.514 cm^3
• Polarizability: 37.795284 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -3.75
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2