N,N-dimethyl-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 416010
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CC(c2ncncc2)CCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)c1ccncn1)C
• InChI: InChI=1S/C18H22N4O3S/c1-21(2)18(23)14-5-3-7-16(11-14)26(24,25)22-10-4-6-15(12-22)17-8-9-19-13-20-17/h3,5,7-9,11,13,15H,4,6,10,12H2,1-2H3
• InChIKey: VFKZLAMKZZTKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N,N-dimethyl-3-[3-(pyrimidin-4-yl)piperidin-1-ylsulfonyl]benzamide
• Synonyms: N,N-dimethyl-3-[(3-pyrimidin-4-ylpiperidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95806366
• LogD (pH = 7.4): 0.95809025
• Log P: 0.9580906
• Molar Refractivity: 99.7791 cm^3
• Polarizability: 38.432312 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -3.27
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3