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

• ChemBase ID: 777778
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: C(=O)(NC(c1nccs1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC(c1nccs1)C
• InChI: InChI=1S/C23H26N4O2S/c1-17(23-25-12-15-30-23)26-22(28)18-5-7-20(8-6-18)29-21-9-13-27(14-10-21)16-19-4-2-3-11-24-19/h2-8,11-12,15,17,21H,9-10,13-14,16H2,1H3,(H,26,28)
• InChIKey: AUWMHGNPIZYTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8678368
• LogD (pH = 7.4): 2.3330245
• Log P: 2.5301661
• Molar Refractivity: 117.5228 cm^3
• Polarizability: 45.429646 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -4.81
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7