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

• ChemBase ID: 764314
• Molecular Formular: C16H23ClN2O5S
• Molecular Mass: 390.88222
• Monoisotopic Mass: 390.10162053
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCO)cc2)Cl)CC1)C
• Canonical SMILES: OCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H23ClN2O5S/c1-25(22,23)19-8-5-13(6-9-19)24-15-4-3-12(11-14(15)17)16(21)18-7-2-10-20/h3-4,11,13,20H,2,5-10H2,1H3,(H,18,21)
• InChIKey: IXAWAJFXCNYQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38746768
• LogD (pH = 7.4): -0.38746744
• Log P: -0.3874674
• Molar Refractivity: 95.7821 cm^3
• Polarizability: 37.64446 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.16
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6