1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 680897
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)C(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O3/c1-16(22-14-12-21(2)13-15-22)20(24)23-10-8-17(9-11-23)26-19-7-5-4-6-18(19)25-3/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: OZSBHRQGKOPCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-1-methyl-2-oxoethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.99136627
• LogD (pH = 7.4): 0.7224257
• Log P: 1.218986
• Molar Refractivity: 102.6797 cm^3
• Polarizability: 40.26833 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -3.32
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5