3-(benzenesulfonyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 500690
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(CCC(=O)N1CCC(CC1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c22-19(10-15-25(23,24)18-4-2-1-3-5-18)21-13-8-17(9-14-21)16-6-11-20-12-7-16/h1-7,11-12,17H,8-10,13-15H2
• InChIKey: VBFUTEZUNSKRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(benzenesulfonyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{1-[3-(phenylsulfonyl)propanoyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.461458
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2595245
• LogD (pH = 7.4): 1.37295
• Log P: 1.3746659
• Molar Refractivity: 97.0069 cm^3
• Polarizability: 38.373386 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -1.88
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5