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

• ChemBase ID: 523258
• Molecular Formular: C21H29ClN2O4S
• Molecular Mass: 440.98396
• Monoisotopic Mass: 440.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC3=CCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C21H29ClN2O4S/c1-29(26,27)24-13-10-18(11-14-24)28-20-8-7-17(15-19(20)22)21(25)23-12-9-16-5-3-2-4-6-16/h5,7-8,15,18H,2-4,6,9-14H2,1H3,(H,23,25)
• InChIKey: PAYMZZCNAPPVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3179934
• LogD (pH = 7.4): 2.3179936
• Log P: 2.3179936
• Molar Refractivity: 115.8974 cm^3
• Polarizability: 45.166195 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -6.53
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6