3-chloro-4-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 320466
• Molecular Formular: C23H35ClN2O3
• Molecular Mass: 422.9886
• Monoisotopic Mass: 422.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCC2CCCC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C23H35ClN2O3/c1-28-16-12-25-23(27)19-8-9-22(21(24)17-19)29-20-10-14-26(15-11-20)13-4-7-18-5-2-3-6-18/h8-9,17-18,20H,2-7,10-16H2,1H3,(H,25,27)
• InChIKey: VIYKHYAUMLUCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(3-cyclopentylpropyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73426205
• LogD (pH = 7.4): 2.308662
• Log P: 3.9546645
• Molar Refractivity: 118.2187 cm^3
• Polarizability: 45.953434 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -5.77
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9