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

• ChemBase ID: 693120
• Molecular Formular: C20H30ClN3O4S
• Molecular Mass: 443.9879
• Monoisotopic Mass: 443.16455514
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC3N(CCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-23-11-3-4-16(23)7-10-22-20(25)15-5-6-19(18(21)14-15)28-17-8-12-24(13-9-17)29(2,26)27/h5-6,14,16-17H,3-4,7-13H2,1-2H3,(H,22,25)
• InChIKey: UCVIQUKAOHCOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• Synonyms: 3-chloro-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5477219
• LogD (pH = 7.4): -1.1373338
• Log P: 0.78684366
• Molar Refractivity: 114.7201 cm^3
• Polarizability: 45.109863 Å^3
• Polar Surface Area: 78.95 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: 2.19
• LOG S: -4.35
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6