1-{4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase ID: 378704
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-26-17-7-9-18(10-8-17)27-19-11-15-23(16-12-19)21(25)6-4-14-22-13-3-2-5-20(22)24/h7-10,19H,2-6,11-16H2,1H3
• InChIKey: NIJYACRKFMYUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• Synonyms: 1-{4-[4-(4-methoxyphenoxy)-1-piperidinyl]-4-oxobutyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2272419
• LogD (pH = 7.4): 1.2272421
• Log P: 1.2272421
• Molar Refractivity: 103.3576 cm^3
• Polarizability: 40.275253 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.95
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7