3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 347560
• Molecular Formular: C19H29ClN2O5S
• Molecular Mass: 432.96196
• Monoisotopic Mass: 432.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCOC(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H29ClN2O5S/c1-14(2)26-12-4-9-21-19(23)15-5-6-18(17(20)13-15)27-16-7-10-22(11-8-16)28(3,24)25/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,21,23)
• InChIKey: VTSXJPGSLMYFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6904955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0290418
• LogD (pH = 7.4): 1.029042
• Log P: 1.0290421
• Molar Refractivity: 109.7007 cm^3
• Polarizability: 43.19447 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -5.59
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7