4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

• ChemBase ID: 562379
• Molecular Formular: C16H29N3O
• Molecular Mass: 279.42096
• Monoisotopic Mass: 279.23106256
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C16H29N3O/c1-13(2)6-5-7-16-12-19(8-9-20-16)11-15-10-17-14(3)18(15)4/h10,13,16H,5-9,11-12H2,1-4H3
• InChIKey: YSXSFRYHCNVXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-(4-methylpentyl)morpholine
• Synonyms: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7413774
• LogD (pH = 7.4): 2.2200792
• Log P: 2.4042366
• Molar Refractivity: 83.1393 cm^3
• Polarizability: 32.412403 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -2.57
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5