3-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 377436
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)CCCC2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CCCC1CCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O3/c1-28-22-11-8-19(24(27)25-20-9-10-20)17-23(22)29-21-12-15-26(16-13-21)14-4-7-18-5-2-3-6-18/h8,11,17-18,20-21H,2-7,9-10,12-16H2,1H3,(H,25,27)
• InChIKey: RWZOCLNFLSJBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-{[1-(3-cyclopentylpropyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4997567
• LogD (pH = 7.4): 2.088642
• Log P: 3.7054884
• Molar Refractivity: 116.0448 cm^3
• Polarizability: 45.158817 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -5.32
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8