4-[1-(2-methylpropyl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 625080
• Molecular Formular: C13H26N2S
• Molecular Mass: 242.42394
• Monoisotopic Mass: 242.18166984
• SMILES: N1(C2CCN(CC2)CC(C)C)CCSCC1
• Canonical SMILES: CC(CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C13H26N2S/c1-12(2)11-14-5-3-13(4-6-14)15-7-9-16-10-8-15/h12-13H,3-11H2,1-2H3
• InChIKey: SNWTZVUVJOZPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methylpropyl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(2-methylpropyl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-(1-isobutyl-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3979492
• LogD (pH = 7.4): -0.99102503
• Log P: 1.8224375
• Molar Refractivity: 74.5435 cm^3
• Polarizability: 29.354029 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.33
• LOG S: -1.95
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3