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

• ChemBase ID: 682392
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(NCc1ccncc1)c1ccc(OC2CCN(Cc3sccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cccs1)NCc1ccncc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-16-18-7-11-24-12-8-18)19-3-5-20(6-4-19)28-21-9-13-26(14-10-21)17-22-2-1-15-29-22/h1-8,11-12,15,21H,9-10,13-14,16-17H2,(H,25,27)
• InChIKey: SZBDNPZHSGAYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.097826965
• LogD (pH = 7.4): 1.9614507
• Log P: 3.0608523
• Molar Refractivity: 115.9056 cm^3
• Polarizability: 44.45814 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: -4.86
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7