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

• ChemBase ID: 598580
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: N1(c2c(CNC3CCSCC3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C16H25N3OS/c20-15-4-2-8-19(12-15)16-13(3-1-7-17-16)11-18-14-5-9-21-10-6-14/h1,3,7,14-15,18,20H,2,4-6,8-12H2
• InChIKey: UOUXJTYEDOWZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.514375
• LogD (pH = 7.4): -0.16240901
• Log P: 1.6445464
• Molar Refractivity: 89.8478 cm^3
• Polarizability: 34.571327 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: 1.15
• LOG S: -3.04
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4