1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine

• ChemBase ID: 845674
• Molecular Formular: C19H34N4O2S
• Molecular Mass: 382.56386
• Monoisotopic Mass: 382.24024735
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C)C
• InChI: InChI=1S/C19H34N4O2S/c1-14-18(15(2)21-20-14)26(24,25)23-10-7-16(8-11-23)17-6-9-22(12-17)13-19(3,4)5/h16-17H,6-13H2,1-5H3,(H,20,21)
• InChIKey: XAAPWOVWGWTHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine
• Synonyms: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.141824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.461747
• LogD (pH = 7.4): -1.0082775
• Log P: 1.5819502
• Molar Refractivity: 107.2673 cm^3
• Polarizability: 41.802452 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -3.64
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4