2-(3-{[(1,4-dithiepan-6-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase ID: 545879
• Molecular Formular: C14H28N2OS2
• Molecular Mass: 304.51492
• Monoisotopic Mass: 304.16430553
• SMILES: N(CC1CN(CCC1)CCO)(C1CSCCSC1)C
• Canonical SMILES: OCCN1CCCC(C1)CN(C1CSCCSC1)C
• InChI: InChI=1S/C14H28N2OS2/c1-15(14-11-18-7-8-19-12-14)9-13-3-2-4-16(10-13)5-6-17/h13-14,17H,2-12H2,1H3
• InChIKey: CDTZYKVJPLCMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1,4-dithiepan-6-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[1,4-dithiepan-6-yl(methyl)amino]methyl}piperidin-1-yl)ethanol
• Synonyms: 2-(3-{[1,4-dithiepan-6-yl(methyl)amino]methyl}piperidin-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.407797
• LogD (pH = 7.4): -1.8380877
• Log P: 0.9826406
• Molar Refractivity: 88.8101 cm^3
• Polarizability: 34.855804 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -1.86
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5