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

• ChemBase ID: 578757
• Molecular Formular: C17H25ClN2O5S
• Molecular Mass: 404.9088
• Monoisotopic Mass: 404.11727059
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC(COC)C)cc2)Cl)CC1)C
• Canonical SMILES: COCC(NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25ClN2O5S/c1-12(11-24-2)19-17(21)13-4-5-16(15(18)10-13)25-14-6-8-20(9-7-14)26(3,22)23/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: YUIQKCFSGVZLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6122742
• LogD (pH = 7.4): 0.61227435
• Log P: 0.6122744
• Molar Refractivity: 100.0867 cm^3
• Polarizability: 39.538555 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -4.48
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5