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

• ChemBase ID: 833200
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(C#C)cc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C24H27ClN2O3/c1-3-18-4-6-19(7-5-18)17-27-13-10-21(11-14-27)30-23-9-8-20(16-22(23)25)24(28)26-12-15-29-2/h1,4-9,16,21H,10-15,17H2,2H3,(H,26,28)
• InChIKey: QSALTVMBXQISJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.683326
• LogD (pH = 7.4): 2.4571764
• Log P: 3.3490746
• Molar Refractivity: 117.5806 cm^3
• Polarizability: 45.953606 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8