3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 853092
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(NC(=O)CCN2CC(OCc3cnccc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(20-17-19-7-10-24-17)5-9-21-8-2-4-15(12-21)23-13-14-3-1-6-18-11-14/h1,3,6-7,10-11,15H,2,4-5,8-9,12-13H2,(H,19,20,22)
• InChIKey: XHMRNTIGXPYREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0271825
• LogD (pH = 7.4): 0.7822897
• Log P: 1.6078999
• Molar Refractivity: 94.4415 cm^3
• Polarizability: 36.088535 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -2.0
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7