4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 833560
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)NCc3ncccc3)NCC2)cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)17-7-5-15(6-8-17)13-23-11-10-21-18(14-23)19(24)22-12-16-4-2-3-9-20-16/h2-9,18,21H,10-14H2,1H3,(H,22,24)
• InChIKey: GYFSTYMMEXVCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-[4-(methylsulfonyl)benzyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120568
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1361277
• LogD (pH = 7.4): -0.4716252
• Log P: -0.0860316
• Molar Refractivity: 103.842 cm^3
• Polarizability: 41.42495 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.01
• LOG S: -1.18
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6