4-(1H-imidazol-4-ylmethyl)-2-(4-methylpentyl)morpholine

• ChemBase ID: 520984
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: n1c(c[nH]c1)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C14H25N3O/c1-12(2)4-3-5-14-10-17(6-7-18-14)9-13-8-15-11-16-13/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,15,16)
• InChIKey: XSDMZQRCMYKYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-ylmethyl)-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-(1H-imidazol-4-ylmethyl)-2-(4-methylpentyl)morpholine
• Synonyms: 4-(1H-imidazol-4-ylmethyl)-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2908556
• LogD (pH = 7.4): 2.173008
• Log P: 2.2189665
• Molar Refractivity: 73.4022 cm^3
• Polarizability: 28.886305 Å^3
• Polar Surface Area: 41.15 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: 2.75
• LOG S: -2.02
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5