4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 625442
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: C(=O)(NC(c1nccs1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NC(c1nccs1)C
• InChI: InChI=1S/C25H29N3O2S/c1-19(25-26-14-18-31-25)27-24(29)21-7-9-22(10-8-21)30-23-12-16-28(17-13-23)15-11-20-5-3-2-4-6-20/h2-10,14,18-19,23H,11-13,15-17H2,1H3,(H,27,29)
• InChIKey: NGSDBNPXYNJSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8409451
• LogD (pH = 7.4): 2.5008574
• Log P: 3.955028
• Molar Refractivity: 124.9569 cm^3
• Polarizability: 48.09165 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8