1-[2-(benzenesulfonyl)ethyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one

• ChemBase ID: 844251
• Molecular Formular: C25H33N3O4S
• Molecular Mass: 471.61222
• Monoisotopic Mass: 471.21917755
• SMILES: S(=O)(=O)(CCN1C(=O)CCC(N2CCN(c3c(OC)cccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCN(C(=O)CC1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H33N3O4S/c1-32-24-10-6-5-9-23(24)27-17-15-26(16-18-27)21-11-12-25(29)28(14-13-21)19-20-33(30,31)22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
• InChIKey: YTZRTLGAARXGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzenesulfonyl)ethyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
• IUPAC Traditional name: 1-[2-(benzenesulfonyl)ethyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
• Synonyms: 5-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[2-(phenylsulfonyl)ethyl]-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.111187
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.73802465
• LogD (pH = 7.4): 2.0365024
• Log P: 2.1572254
• Molar Refractivity: 130.3171 cm^3
• Polarizability: 51.098064 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.21
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6