1-phenyl-N-[(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase ID: 536459
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(c3ncccc3)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H28N4O2S/c28-30(29,19-20-8-2-1-3-9-20)25-16-21-10-6-14-26(17-21)18-22-11-7-15-27(22)23-12-4-5-13-24-23/h1-5,7-9,11-13,15,21,25H,6,10,14,16-19H2
• InChIKey: PTQKDRJDTOQMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-[(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• Synonyms: 1-phenyl-N-[(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7829187
• LogD (pH = 7.4): 2.519395
• Log P: 3.0768304
• Molar Refractivity: 130.2694 cm^3
• Polarizability: 47.167458 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.57
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7