3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 413127
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: N1(Cc2c(nccc2)N)C(c2nccs2)CCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C14H18N4S/c15-13-11(4-3-6-16-13)10-18-8-2-1-5-12(18)14-17-7-9-19-14/h3-4,6-7,9,12H,1-2,5,8,10H2,(H2,15,16)
• InChIKey: MUQOVUKTGFSHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5151947
• LogD (pH = 7.4): 1.8843577
• Log P: 1.9812565
• Molar Refractivity: 78.493 cm^3
• Polarizability: 29.780931 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -1.65
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3