N-benzyl{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}sulfonamide

• ChemBase ID: 475603
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: S(=O)(=O)(NC1CCN(c2c(C#N)cccn2)CC1)NCc1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c19-13-16-7-4-10-20-18(16)23-11-8-17(9-12-23)22-26(24,25)21-14-15-5-2-1-3-6-15/h1-7,10,17,21-22H,8-9,11-12,14H2
• InChIKey: DRZPMDMTNGVYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.745105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3303987
• LogD (pH = 7.4): 1.3311435
• Log P: 1.331329
• Molar Refractivity: 101.0754 cm^3
• Polarizability: 39.16121 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.66
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4