1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine

• ChemBase ID: 569799
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(C1)Oc1ccc(cc1)C
• Canonical SMILES: CC(N1CCCCC1)(CN1CC(C1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H30N2O/c1-16-7-9-17(10-8-16)22-18-13-20(14-18)15-19(2,3)21-11-5-4-6-12-21/h7-10,18H,4-6,11-15H2,1-3H3
• InChIKey: VGSBTURTSWFQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine
• IUPAC Traditional name: 1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine
• Synonyms: 1-{1,1-dimethyl-2-[3-(4-methylphenoxy)azetidin-1-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32987648
• LogD (pH = 7.4): 1.3611999
• Log P: 3.8020449
• Molar Refractivity: 92.5008 cm^3
• Polarizability: 36.495815 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.18
• LOG S: -3.97
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5