3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 378084
• Molecular Formular: C18H22ClN3O4S2
• Molecular Mass: 443.96798
• Monoisotopic Mass: 443.07402588
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC(c3nccs3)C)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C18H22ClN3O4S2/c1-12(18-20-7-10-27-18)21-17(23)13-3-4-16(15(19)11-13)26-14-5-8-22(9-6-14)28(2,24)25/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,21,23)
• InChIKey: UBQBKWOGFPQACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2677025
• LogD (pH = 7.4): 1.2678694
• Log P: 1.2678715
• Molar Refractivity: 108.2663 cm^3
• Polarizability: 42.560417 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -5.44
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5