N-(2-methanesulfonylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 453857
• Molecular Formular: C20H32N4O3S
• Molecular Mass: 408.55808
• Monoisotopic Mass: 408.2195119
• SMILES: S(=O)(=O)(CCNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCS(=O)(=O)C
• InChI: InChI=1S/C20H32N4O3S/c1-28(26,27)14-10-22-20(25)18-3-2-11-24(16-18)19-6-12-23(13-7-19)15-17-4-8-21-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-16H2,1H3,(H,22,25)
• InChIKey: OSIODUZWFDUPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[2-(methylsulfonyl)ethyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.485165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.127266
• LogD (pH = 7.4): -2.5676453
• Log P: -0.9507796
• Molar Refractivity: 110.9091 cm^3
• Polarizability: 44.037586 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -1.55