3-chloro-N-cyclopentyl-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 321595
• Molecular Formular: C22H33ClN2O2S
• Molecular Mass: 425.02762
• Monoisotopic Mass: 424.19512699
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(CCSC)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H33ClN2O2S/c1-16(11-14-28-2)25-12-9-19(10-13-25)27-21-8-7-17(15-20(21)23)22(26)24-18-5-3-4-6-18/h7-8,15-16,18-19H,3-6,9-14H2,1-2H3,(H,24,26)
• InChIKey: FRXYJVOXSDWSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[1-methyl-3-(methylthio)propyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0286926
• LogD (pH = 7.4): 2.5429301
• Log P: 4.300255
• Molar Refractivity: 119.4215 cm^3
• Polarizability: 46.4748 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -6.08
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7