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

• ChemBase ID: 551734
• Molecular Formular: C16H25N3OS2
• Molecular Mass: 339.5192
• Monoisotopic Mass: 339.14390444
• SMILES: N1(c2c(CNC3CSCCSC3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC1CSCCSC1
• InChI: InChI=1S/C16H25N3OS2/c20-15-4-2-6-19(10-15)16-13(3-1-5-17-16)9-18-14-11-21-7-8-22-12-14/h1,3,5,14-15,18,20H,2,4,6-12H2
• InChIKey: KJRCICHRACHQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1119872
• LogD (pH = 7.4): 0.59925944
• Log P: 1.7454957
• Molar Refractivity: 97.7541 cm^3
• Polarizability: 37.63402 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.6
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4