4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 439317
• Molecular Formular: C25H27N3O3S
• Molecular Mass: 449.56518
• Monoisotopic Mass: 449.17731274
• SMILES: c1(scc(c1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1csc(c1)C(=O)C)NCc1ccncc1
• InChI: InChI=1S/C25H27N3O3S/c1-18(29)24-14-20(17-32-24)16-28-12-8-23(9-13-28)31-22-4-2-21(3-5-22)25(30)27-15-19-6-10-26-11-7-19/h2-7,10-11,14,17,23H,8-9,12-13,15-16H2,1H3,(H,27,30)
• InChIKey: NYIONWGONJFUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 4-({1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0976942
• LogD (pH = 7.4): 2.498196
• Log P: 2.6184998
• Molar Refractivity: 126.3084 cm^3
• Polarizability: 48.213142 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -5.05
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8