(3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine

• ChemBase ID: 547760
• Molecular Formular: C17H34N2O
• Molecular Mass: 282.46466
• Monoisotopic Mass: 282.26711372
• SMILES: N1(C2(CNCCC(C)C)CCCCCC2)CCOCC1
• Canonical SMILES: CC(CCNCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H34N2O/c1-16(2)7-10-18-15-17(8-5-3-4-6-9-17)19-11-13-20-14-12-19/h16,18H,3-15H2,1-2H3
• InChIKey: ZTRPJIHLEYGFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• IUPAC Traditional name: (3-methylbutyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• Synonyms: (3-methylbutyl){[1-(4-morpholinyl)cycloheptyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49042425
• LogD (pH = 7.4): 0.4504657
• Log P: 3.3857915
• Molar Refractivity: 85.714 cm^3
• Polarizability: 34.34794 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -4.04
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6