1-({3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)azepane

• ChemBase ID: 579186
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-19-16-24-13-12-22(19)20(23)18-9-7-8-17(14-18)15-21-10-5-3-4-6-11-21/h7-9,14,19H,2-6,10-13,15-16H2,1H3/t19-/m0/s1
• InChIKey: JJMIKUNRBHNESP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)azepane
• IUPAC Traditional name: 1-({3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)azepane
• Synonyms: 1-(3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}benzyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16377674
• LogD (pH = 7.4): 1.8511701
• Log P: 3.2281668
• Molar Refractivity: 98.2328 cm^3
• Polarizability: 37.858097 Å^3
• Polar Surface Area: 32.78 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: 2.02
• LOG S: -3.33
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4