1-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 580264
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-12-14-21(15-13-20)26(24,25)22-11-5-8-18(16-22)19(23)10-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: FGWITLSCXSBVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(4-methylpiperazin-1-ylsulfonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-{1-[(4-methyl-1-piperazinyl)sulfonyl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.531223
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0036829
• LogD (pH = 7.4): 1.5727997
• Log P: 1.5880721
• Molar Refractivity: 103.5804 cm^3
• Polarizability: 41.249638 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.21
• LOG S: -2.45
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4