4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile

• ChemBase ID: 638855
• Molecular Formular: C19H35N3O
• Molecular Mass: 321.5007
• Monoisotopic Mass: 321.27801276
• SMILES: N1(C2(CNCC(CCC#N)(CC)CC)CCCC2)CCOCC1
• Canonical SMILES: N#CCCC(CNCC1(CCCC1)N1CCOCC1)(CC)CC
• InChI: InChI=1S/C19H35N3O/c1-3-18(4-2,8-7-11-20)16-21-17-19(9-5-6-10-19)22-12-14-23-15-13-22/h21H,3-10,12-17H2,1-2H3
• InChIKey: ZVWBXBPVTOVBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile
• IUPAC Traditional name: 4-ethyl-4-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]hexanenitrile
• Synonyms: 4-ethyl-4-[({[1-(4-morpholinyl)cyclopentyl]methyl}amino)methyl]hexanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4658557
• LogD (pH = 7.4): 0.036571003
• Log P: 3.0240219
• Molar Refractivity: 95.2808 cm^3
• Polarizability: 37.860092 Å^3
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.5
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 9