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

• ChemBase ID: 692659
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)13-15-7-9-16(10-8-15)18-6-4-5-11-22(18)25(23,24)17-12-19-21(3)14-17/h7-10,12,14,18H,4-6,11,13H2,1-3H3
• InChIKey: SCMRTUQPZXOVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1256187
• LogD (pH = 7.4): 0.50527346
• Log P: 2.0304918
• Molar Refractivity: 111.8802 cm^3
• Polarizability: 39.29926 Å^3
• Polar Surface Area: 58.44 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: 2.09
• LOG S: -2.62
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4