2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine

• ChemBase ID: 552294
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: C1(N2C(C)CCCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H26N2/c1-15-7-5-6-11-19(15)17-13-18(14-17)12-10-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3
• InChIKey: MUADVOQSKDXVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine
• IUPAC Traditional name: 2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine
• Synonyms: 2-methyl-1-[1-(2-phenylethyl)-3-azetidinyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12253998
• LogD (pH = 7.4): 1.6619136
• Log P: 3.3771317
• Molar Refractivity: 81.6368 cm^3
• Polarizability: 32.166935 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -2.43
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4