(2R)-2-methyl-1-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}piperazine

• ChemBase ID: 416972
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C18H25N3O3S/c1-14-6-9-20(10-7-14)25(23,24)17-5-3-4-16(12-17)18(22)21-11-8-19-13-15(21)2/h3-6,12,15,19H,7-11,13H2,1-2H3/t15-/m1/s1
• InChIKey: NIJZVLOCBIIASR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-1-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}piperazine
• IUPAC Traditional name: (2R)-2-methyl-1-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]piperazine
• Synonyms: (2R)-2-methyl-1-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.98
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.32

JChem

• Molar Refractivity: 99.4419 cm^3
• Polarizability: 38.52829 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.290505
• LogD (pH = 7.4): 0.43880218
• Log P: 1.092981