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

• ChemBase ID: 332258
• Molecular Formular: C18H27ClN2O5S
• Molecular Mass: 418.93538
• Monoisotopic Mass: 418.13292065
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC(COC)CC)cc2)Cl)CC1)C
• Canonical SMILES: COCC(NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC
• InChI: InChI=1S/C18H27ClN2O5S/c1-4-14(12-25-2)20-18(22)13-5-6-17(16(19)11-13)26-15-7-9-21(10-8-15)27(3,23)24/h5-6,11,14-15H,4,7-10,12H2,1-3H3,(H,20,22)
• InChIKey: UZCOBJFAJMHSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.757265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1347966
• LogD (pH = 7.4): 1.1347967
• Log P: 1.1347967
• Molar Refractivity: 104.6107 cm^3
• Polarizability: 41.3658 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.45
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5