N-(3-methoxyphenyl)-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}propanamide

• ChemBase ID: 344335
• Molecular Formular: C23H28N2O4S
• Molecular Mass: 428.54442
• Monoisotopic Mass: 428.17697839
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O4S/c1-29-22-9-5-8-21(18-22)24-23(26)11-10-20-12-15-25(16-13-20)30(27,28)17-14-19-6-3-2-4-7-19/h2-9,14,17-18,20H,10-13,15-16H2,1H3,(H,24,26)/b17-14+
• InChIKey: LFEQZLCLKDKQCT-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methoxyphenyl)-3-(1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.230501
• LogD (pH = 7.4): 3.2305007
• Log P: 3.230501
• Molar Refractivity: 120.0843 cm^3
• Polarizability: 46.464005 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -5.63
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6