1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 690965
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-13-21-16(12-25-13)10-17(23)22-8-5-14(6-9-22)18(24)20-11-15-4-2-3-7-19-15/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,20,24)
• InChIKey: VEUAXWSRBJLEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47788838
• LogD (pH = 7.4): 0.49697956
• Log P: 0.49722815
• Molar Refractivity: 95.2926 cm^3
• Polarizability: 36.85159 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -1.69
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5