3-phenyl-1-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 516292
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c21-18(11-10-16-7-2-1-3-8-16)17-9-6-14-20(15-17)24(22,23)19-12-4-5-13-19/h1-3,7-8,17H,4-6,9-15H2
• InChIKey: GPSQBAIJPHMRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 3-phenyl-1-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]propan-1-one
• Synonyms: 3-phenyl-1-[1-(1-pyrrolidinylsulfonyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.52972
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.146749
• LogD (pH = 7.4): 2.14675
• Log P: 2.14675
• Molar Refractivity: 95.0713 cm^3
• Polarizability: 37.88205 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -2.4
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4