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

• ChemBase ID: 714103
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: n1c(scc1)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nccs1)NCCc1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c28-24(26-12-9-19-5-2-1-3-6-19)20-7-4-8-22(17-20)29-21-10-14-27(15-11-21)18-23-25-13-16-30-23/h1-8,13,16-17,21H,9-12,14-15,18H2,(H,26,28)
• InChIKey: PJPUNTYCDXSCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0696988
• LogD (pH = 7.4): 3.2893848
• Log P: 3.3862636
• Molar Refractivity: 120.463 cm^3
• Polarizability: 46.326885 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: 3.35
• LOG S: -5.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8