1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 322921
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)Cc2cnccc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-6-2-3-7-18(17)24-16-8-11-21(12-9-16)19(22)13-15-5-4-10-20-14-15/h2-7,10,14,16H,8-9,11-13H2,1H3
• InChIKey: TWFQDHQOHCZGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4472371
• LogD (pH = 7.4): 1.5271243
• Log P: 1.5282712
• Molar Refractivity: 91.2717 cm^3
• Polarizability: 35.587303 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -1.95
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5