4-{butyl[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol

• ChemBase ID: 722403
• Molecular Formular: C16H31NO
• Molecular Mass: 253.42344
• Monoisotopic Mass: 253.24056462
• SMILES: C1(=CCCCC1)CCN(CCCC)CCCCO
• Canonical SMILES: OCCCCN(CCC1=CCCCC1)CCCC
• InChI: InChI=1S/C16H31NO/c1-2-3-12-17(13-7-8-15-18)14-11-16-9-5-4-6-10-16/h9,18H,2-8,10-15H2,1H3
• InChIKey: NSCZGRDADSFIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{butyl[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol
• IUPAC Traditional name: 4-{butyl[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol
• Synonyms: 4-{butyl[2-(1-cyclohexen-1-yl)ethyl]amino}-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.010607625
• LogD (pH = 7.4): 0.5355786
• Log P: 3.4766076
• Molar Refractivity: 80.937 cm^3
• Polarizability: 31.407293 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -3.12
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8