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

• ChemBase ID: 715008
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-2-28(25,26)23-11-8-18(9-12-23)27-19-7-3-6-17(13-19)20(24)22-15-16-5-4-10-21-14-16/h3-7,10,13-14,18H,2,8-9,11-12,15H2,1H3,(H,22,24)
• InChIKey: CFRFUTKEYITSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(ethanesulfonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(ethanesulfonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-{[1-(ethylsulfonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58189964
• LogD (pH = 7.4): 0.6534144
• Log P: 0.65442806
• Molar Refractivity: 107.1477 cm^3
• Polarizability: 41.871613 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.13
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6