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

• ChemBase ID: 358207
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(Cc3cscc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1cscc1)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-15-20-5-1-2-10-24-20)19-4-3-6-22(14-19)28-21-7-11-26(12-8-21)16-18-9-13-29-17-18/h1-6,9-10,13-14,17,21H,7-8,11-12,15-16H2,(H,25,27)
• InChIKey: WUKRYZMBYAODBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35859492
• LogD (pH = 7.4): 2.150455
• Log P: 3.0098846
• Molar Refractivity: 115.5993 cm^3
• Polarizability: 44.457195 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -5.11
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7