N-(1-methanesulfonylpiperidin-4-yl)-2-(1H-pyrrol-1-yl)pentanamide

• ChemBase ID: 494040
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C(n2cccc2)CCC)CC1)C
• Canonical SMILES: CCCC(n1cccc1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H25N3O3S/c1-3-6-14(17-9-4-5-10-17)15(19)16-13-7-11-18(12-8-13)22(2,20)21/h4-5,9-10,13-14H,3,6-8,11-12H2,1-2H3,(H,16,19)
• InChIKey: IGOKJWZWPFODQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-2-(1H-pyrrol-1-yl)pentanamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-2-(pyrrol-1-yl)pentanamide
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-2-(1H-pyrrol-1-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45611733
• LogD (pH = 7.4): 0.45611733
• Log P: 0.45611733
• Molar Refractivity: 85.4592 cm^3
• Polarizability: 34.11508 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.76
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5