2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 727163
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)COc2ccc(CN3CC(CC3)OC)cc2)CCC(CC1)C
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-7-11-22(12-8-16)20(23)15-25-18-5-3-17(4-6-18)13-21-10-9-19(14-21)24-2/h3-6,16,19H,7-15H2,1-2H3
• InChIKey: BBDCRXFUZSAHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• Synonyms: 1-({4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetyl)-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586525
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0038103
• LogD (pH = 7.4): 0.73756605
• Log P: 1.9139757
• Molar Refractivity: 99.0648 cm^3
• Polarizability: 38.750854 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.14
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6