1-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 677625
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: N1(CC(C(=O)NCc2nccs2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nccs1
• InChI: InChI=1S/C15H18N4OS/c20-15(18-10-14-17-7-9-21-14)12-4-3-8-19(11-12)13-5-1-2-6-16-13/h1-2,5-7,9,12H,3-4,8,10-11H2,(H,18,20)
• InChIKey: VNOUGGLKAJPDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-pyridinyl)-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.138009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6803409
• LogD (pH = 7.4): 1.5165718
• Log P: 1.5602586
• Molar Refractivity: 82.738 cm^3
• Polarizability: 31.329597 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -3.94
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4