3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 566059
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: S1(=O)(=O)CC(NCc2c(n(nc2)CCN2CCCCC2)C)CC1
• Canonical SMILES: Cc1c(CNC2CCS(=O)(=O)C2)cnn1CCN1CCCCC1
• InChI: InChI=1S/C16H28N4O2S/c1-14-15(11-17-16-5-10-23(21,22)13-16)12-18-20(14)9-8-19-6-3-2-4-7-19/h12,16-17H,2-11,13H2,1H3
• InChIKey: KDEWNFMGPKEWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[({5-methyl-1-[2-(piperidin-1-yl)ethyl]pyrazol-4-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl){[5-methyl-1-(2-piperidin-1-ylethyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.4253435
• LogD (pH = 7.4): -2.0922203
• Log P: -0.1918897
• Molar Refractivity: 104.0712 cm^3
• Polarizability: 36.69299 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -0.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6