3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase ID: 627594
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1(C(=O)c2cnc(N3CCSCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCSCC1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15(2)12-18(24)17-4-3-7-23(14-17)20(25)16-5-6-19(21-13-16)22-8-10-26-11-9-22/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3
• InChIKey: KJFOCFVUROENNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC Traditional name: 3-methyl-1-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• Synonyms: 3-methyl-1-{1-[(6-thiomorpholin-4-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919321
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0235035
• LogD (pH = 7.4): 3.1068122
• Log P: 3.1079931
• Molar Refractivity: 108.4306 cm^3
• Polarizability: 40.864365 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.24
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5