1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile

• ChemBase ID: 375332
• Molecular Formular: C23H26N2O
• Molecular Mass: 346.46534
• Monoisotopic Mass: 346.20451346
• SMILES: N#CC1(c2ccc(c3cc(CN4CCOCC4)ccc3)cc2)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H26N2O/c24-18-23(10-1-2-11-23)22-8-6-20(7-9-22)21-5-3-4-19(16-21)17-25-12-14-26-15-13-25/h3-9,16H,1-2,10-15,17H2
• InChIKey: JWARHUUEGGYTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile
• Synonyms: 1-[3'-(morpholin-4-ylmethyl)biphenyl-4-yl]cyclopentanecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8444254
• LogD (pH = 7.4): 4.344109
• Log P: 4.5634766
• Molar Refractivity: 105.5736 cm^3
• Polarizability: 42.20734 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.87
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4