1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

• ChemBase ID: 554660
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-20-16-25(17-20)23(27)19-6-8-21(9-7-19)28-22-11-14-24(15-12-22)13-10-18-4-2-1-3-5-18/h1-9,20,22,26H,10-17H2
• InChIKey: VASUDRKRGUWHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol
• IUPAC Traditional name: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol
• Synonyms: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.898036
• Log P: 2.3516476
• Molar Refractivity: 110.2052 cm^3
• Polarizability: 42.45604 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.754614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7619228

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -3.74
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1