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

• ChemBase ID: 820021
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccncc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O3/c1-27-13-10-24-21(26)17-2-3-20(19(22)14-17)28-18-6-11-25(12-7-18)15-16-4-8-23-9-5-16/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H,24,26)
• InChIKey: XCQQWRGLYSSVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4167692
• LogD (pH = 7.4): 1.3390888
• Log P: 1.9805669
• Molar Refractivity: 110.2514 cm^3
• Polarizability: 42.49321 Å^3
• Polar Surface Area: 63.69 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: 2.09
• LOG S: -4.13
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7