6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide

• ChemBase ID: 786114
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: N1C(=O)C(SCC1C(=O)NC1CCN(Cc2ncccc2)CC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2S/c1-18(2)17(24)21-15(12-25-18)16(23)20-13-6-9-22(10-7-13)11-14-5-3-4-8-19-14/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XLRAVWOVVOKXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.050524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.594692
• LogD (pH = 7.4): -0.11044722
• Log P: 0.099033885
• Molar Refractivity: 99.2176 cm^3
• Polarizability: 38.928196 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -1.83
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4