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

• ChemBase ID: 677008
• Molecular Formular: C18H27ClN2O4S
• Molecular Mass: 402.93598
• Monoisotopic Mass: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC(C)(C)C)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-18(2,3)12-20-17(22)13-5-6-16(15(19)11-13)25-14-7-9-21(10-8-14)26(4,23)24/h5-6,11,14H,7-10,12H2,1-4H3,(H,20,22)
• InChIKey: LHYJUAITFUAYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8649786
• LogD (pH = 7.4): 1.8649789
• Log P: 1.8649789
• Molar Refractivity: 102.7667 cm^3
• Polarizability: 40.632687 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.1
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5