1-{3-[(thian-4-yl)amino]propyl}piperidin-3-ol

• ChemBase ID: 521266
• Molecular Formular: C13H26N2OS
• Molecular Mass: 258.42334
• Monoisotopic Mass: 258.17658446
• SMILES: N1(CC(O)CCC1)CCCNC1CCSCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC1CCSCC1
• InChI: InChI=1S/C13H26N2OS/c16-13-3-1-7-15(11-13)8-2-6-14-12-4-9-17-10-5-12/h12-14,16H,1-11H2
• InChIKey: ASQYRCASMYNJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(thian-4-yl)amino]propyl}piperidin-3-ol
• IUPAC Traditional name: 1-[3-(thian-4-ylamino)propyl]piperidin-3-ol
• Synonyms: 1-[3-(tetrahydro-2H-thiopyran-4-ylamino)propyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.909935
• LogD (pH = 7.4): -2.8984137
• Log P: 0.51384854
• Molar Refractivity: 75.5345 cm^3
• Polarizability: 29.95183 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -0.69
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5