1-(4-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 523832
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32N2O2/c1-17(24)22-14-11-20(12-15-22)23-13-3-4-19(16-23)6-5-18-7-9-21(25-2)10-8-18/h7-10,19-20H,3-6,11-16H2,1-2H3
• InChIKey: IDEKKDHFHPTEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• Synonyms: 1'-acetyl-3-[2-(4-methoxyphenyl)ethyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.934052
• LogD (pH = 7.4): -0.012257906
• Log P: 2.524479
• Molar Refractivity: 102.0842 cm^3
• Polarizability: 39.832794 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -2.66
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4