N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 412545
• Molecular Formular: C22H27N3O4S
• Molecular Mass: 429.53248
• Monoisotopic Mass: 429.17222736
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H27N3O4S/c26-22(24-19-10-14-30(27,28)16-19)17-4-6-20(7-5-17)29-21-8-12-25(13-9-21)15-18-3-1-2-11-23-18/h1-7,11,19,21H,8-10,12-16H2,(H,24,26)
• InChIKey: CHPJBRAKJHILQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3772602
• LogD (pH = 7.4): 0.08785594
• Log P: 0.28505322
• Molar Refractivity: 114.4319 cm^3
• Polarizability: 45.205193 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: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -3.49
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6