1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase ID: 448610
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1oc(c(c1)C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C16H26N2O/c1-12-8-16(19-14(12)3)11-17-9-15(10-17)18-7-5-4-6-13(18)2/h8,13,15H,4-7,9-11H2,1-3H3
• InChIKey: CYSAJXJRDLCGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC Traditional name: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• Synonyms: 1-{1-[(4,5-dimethyl-2-furyl)methyl]-3-azetidinyl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07261154
• LogD (pH = 7.4): 1.6647532
• Log P: 2.8616998
• Molar Refractivity: 79.4636 cm^3
• Polarizability: 30.735092 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -2.18
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3