6-(propan-2-yl)-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 728156
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)16-4-3-15(17(22)19-16)18(23)21-7-5-14(6-8-21)20-9-11-24-12-10-20/h3-4,13-14H,5-12H2,1-2H3,(H,19,22)
• InChIKey: HLBKZAQECMKLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2620924
• LogD (pH = 7.4): -0.54102415
• Log P: 0.7220473
• Molar Refractivity: 101.3611 cm^3
• Polarizability: 38.220573 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.54
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3