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

• ChemBase ID: 603572
• Molecular Formular: C25H28N2O2S
• Molecular Mass: 420.56702
• Monoisotopic Mass: 420.18714915
• SMILES: C(=O)(NCc1cscc1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1cscc1
• InChI: InChI=1S/C25H28N2O2S/c28-25(26-18-21-13-17-30-19-21)22-6-8-23(9-7-22)29-24-11-15-27(16-12-24)14-10-20-4-2-1-3-5-20/h1-9,13,17,19,24H,10-12,14-16,18H2,(H,26,28)
• InChIKey: IBRJGUVRZVPXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.320741
• LogD (pH = 7.4): 2.98043
• Log P: 4.4347463
• Molar Refractivity: 123.0334 cm^3
• Polarizability: 47.126076 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -6.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8