3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

• ChemBase ID: 425331
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1CCCC1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H35N3O3/c1-24(2)15-12-23-22(26)17-8-9-20(27-3)21(16-17)28-19-10-13-25(14-11-19)18-6-4-5-7-18/h8-9,16,18-19H,4-7,10-15H2,1-3H3,(H,23,26)
• InChIKey: OYJAQNSOZZRZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• IUPAC Traditional name: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• Synonyms: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.109682
• LogD (pH = 7.4): -0.99391764
• Log P: 2.1323721
• Molar Refractivity: 112.8429 cm^3
• Polarizability: 43.73119 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -4.18
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8