N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 679527
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(c2c(CNC(=O)CCSC)cccn2)CC(O)CCC1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C15H23N3O2S/c1-21-9-6-14(20)17-10-12-4-2-7-16-15(12)18-8-3-5-13(19)11-18/h2,4,7,13,19H,3,5-6,8-11H2,1H3,(H,17,20)
• InChIKey: IVOQPCJVHKEPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5564579
• LogD (pH = 7.4): 1.2132739
• Log P: 1.2362956
• Molar Refractivity: 87.1451 cm^3
• Polarizability: 33.14864 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -3.42
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5