1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine

• ChemBase ID: 747485
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(N1CCNCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCNCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-21-16-17(22(26)25-14-10-23-11-15-25)6-7-20(21)28-19-8-12-24(13-9-19)18-4-2-3-5-18/h6-7,16,18-19,23H,2-5,8-15H2,1H3
• InChIKey: IDWQIZNRTFBYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine
• IUPAC Traditional name: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine
• Synonyms: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8349197
• LogD (pH = 7.4): -0.7738683
• Log P: 1.8014753
• Molar Refractivity: 110.4759 cm^3
• Polarizability: 43.003193 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.36
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5