N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide

• ChemBase ID: 430864
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: N1C(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-19(2)18(25)21-15(12-26-19)17(24)22-10-8-14(9-11-22)20-16(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: LQFBXGYAHYSMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide
• Synonyms: N-{1-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)carbonyl]piperidin-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59182835
• LogD (pH = 7.4): 0.5917111
• Log P: 0.5918301
• Molar Refractivity: 102.2258 cm^3
• Polarizability: 39.309917 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -2.3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3