dimethyl(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)amine

• ChemBase ID: 735861
• Molecular Formular: C13H24N4O2S
• Molecular Mass: 300.42026
• Monoisotopic Mass: 300.16199703
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C13H24N4O2S/c1-15(2)9-7-12-6-4-5-8-17(12)20(18,19)13-10-14-16(3)11-13/h10-12H,4-9H2,1-3H3
• InChIKey: GEXBQBPYURKLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)amine
• IUPAC Traditional name: dimethyl({2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-2-yl]ethyl})amine
• Synonyms: N,N-dimethyl-2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2-piperidinyl}ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.5778 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8675551
• LogD (pH = 7.4): -1.4129423
• Log P: 0.44322625
• Molar Refractivity: 91.6094 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -1.14