2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 575719
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(=O)COc2ccc(CN3CC(CO)(CCC3)CCC)cc2)CCCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-2-10-22(18-25)11-5-12-23(17-22)15-19-6-8-20(9-7-19)27-16-21(26)24-13-3-4-14-24/h6-9,25H,2-5,10-18H2,1H3
• InChIKey: UYYBSTQWJZZBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: {1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6083654
• LogD (pH = 7.4): 1.0647881
• Log P: 2.4828675
• Molar Refractivity: 108.2935 cm^3
• Polarizability: 42.361645 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.01
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8