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

• ChemBase ID: 416797
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(NCc1cnccc1)c1cc(OC2CCN(Cc3cscc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1cscc1)NCc1cccnc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-15-18-3-2-9-24-14-18)20-4-1-5-22(13-20)28-21-6-10-26(11-7-21)16-19-8-12-29-17-19/h1-5,8-9,12-14,17,21H,6-7,10-11,15-16H2,(H,25,27)
• InChIKey: ZOWCCNPFOBMTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22251084
• LogD (pH = 7.4): 2.0681527
• Log P: 2.928413
• Molar Refractivity: 116.1215 cm^3
• Polarizability: 44.456364 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: -4.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7