3-(2-methoxybenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 575034
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO4S/c1-25-19-12-6-5-11-18(19)20(22)17-10-7-13-21(14-17)26(23,24)15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: SSCBHWKDISUPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-1-phenylmethanesulfonylpiperidine
• Synonyms: [1-(benzylsulfonyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.775198
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6143508
• LogD (pH = 7.4): 2.6143508
• Log P: 2.6143508
• Molar Refractivity: 101.1049 cm^3
• Polarizability: 39.965916 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -3.72
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4