4-({2-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 637636
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: S1(=O)(=O)CCN(Cc2c(OCCCCN3CCCCC3)cccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccccc1OCCCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O3S/c23-26(24)16-13-22(14-17-26)18-19-8-2-3-9-20(19)25-15-7-6-12-21-10-4-1-5-11-21/h2-3,8-9H,1,4-7,10-18H2
• InChIKey: HJACHRIKNPNWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-({2-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[2-(4-piperidin-1-ylbutoxy)benzyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.569848
• LogD (pH = 7.4): -0.47476846
• Log P: 1.8636612
• Molar Refractivity: 106.3368 cm^3
• Polarizability: 42.550667 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -2.89
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8