1-[4-(azetidin-1-ylmethyl)phenoxy]-3-[benzyl(methyl)amino]propan-2-ol

• ChemBase ID: 521230
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCC1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCC1
• InChI: InChI=1S/C21H28N2O2/c1-22(14-18-6-3-2-4-7-18)16-20(24)17-25-21-10-8-19(9-11-21)15-23-12-5-13-23/h2-4,6-11,20,24H,5,12-17H2,1H3
• InChIKey: OLQRCSSVJRRHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azetidin-1-ylmethyl)phenoxy]-3-[benzyl(methyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[4-(azetidin-1-ylmethyl)phenoxy]-3-[benzyl(methyl)amino]propan-2-ol
• Synonyms: 1-[4-(azetidin-1-ylmethyl)phenoxy]-3-[benzyl(methyl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.733512
• LogD (pH = 7.4): 0.7802042
• Log P: 2.7581887
• Molar Refractivity: 102.5545 cm^3
• Polarizability: 40.137802 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.16
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9