N-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 477178
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: S(=O)(=O)(NC1CCN(c2ncc(Cn3cncc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C15H21N5O2S/c1-23(21,22)18-14-4-7-20(8-5-14)15-3-2-13(10-17-15)11-19-9-6-16-12-19/h2-3,6,9-10,12,14,18H,4-5,7-8,11H2,1H3
• InChIKey: ITAWJNRZUHDOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6097939
• LogD (pH = 7.4): -0.2966359
• Log P: -0.18718286
• Molar Refractivity: 89.5339 cm^3
• Polarizability: 34.405186 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.59
• LOG S: -2.45
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4