1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-2-methylpiperidine

• ChemBase ID: 340508
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C1(N2C(C)CCCC2)CN(C1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H28N2O/c1-16-8-5-6-13-21(16)18-14-20(15-18)12-7-10-17-9-3-4-11-19(17)22-2/h3-4,7,9-11,16,18H,5-6,8,12-15H2,1-2H3/b10-7+
• InChIKey: CPPZMAHGBWDCRC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-2-methylpiperidine
• IUPAC Traditional name: 1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]azetidin-3-yl}-2-methylpiperidine
• Synonyms: 1-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-azetidinyl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28108948
• LogD (pH = 7.4): 1.8112267
• Log P: 3.5407147
• Molar Refractivity: 93.6636 cm^3
• Polarizability: 36.417152 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: 3.05
• LOG S: -2.99
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5