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

• ChemBase ID: 464138
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H25N3O4S/c1-2-28(25,26)23-12-9-18(10-13-23)27-19-8-5-6-16(14-19)20(24)22-15-17-7-3-4-11-21-17/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3,(H,22,24)
• InChIKey: QNXJHNKLHHSYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7179302
• LogD (pH = 7.4): 0.73566866
• Log P: 0.7358999
• Molar Refractivity: 106.6255 cm^3
• Polarizability: 41.872425 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