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

• ChemBase ID: 485719
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1c(scc1CCNCC1(O)CNCCC1)c1ccncc1
• Canonical SMILES: OC1(CNCCc2csc(n2)c2ccncc2)CCCNC1
• InChI: InChI=1S/C16H22N4OS/c21-16(5-1-6-18-11-16)12-19-9-4-14-10-22-15(20-14)13-2-7-17-8-3-13/h2-3,7-8,10,18-19,21H,1,4-6,9,11-12H2
• InChIKey: LUVMVFKBLBDFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-({[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.735372
• LogD (pH = 7.4): -2.3193786
• Log P: 0.6507977
• Molar Refractivity: 97.7538 cm^3
• Polarizability: 35.073307 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -1.15
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6