1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 644982
• Molecular Formular: C15H24N6O4S
• Molecular Mass: 384.45386
• Monoisotopic Mass: 384.15797428
• SMILES: c1(n(nnn1)C)SCC(=O)N1C(CC(=O)N2CCC(CC2)O)COCC1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1COCCN1C(=O)CSc1nnnn1C
• InChI: InChI=1S/C15H24N6O4S/c1-19-15(16-17-18-19)26-10-14(24)21-6-7-25-9-11(21)8-13(23)20-4-2-12(22)3-5-20/h11-12,22H,2-10H2,1H3
• InChIKey: CPXLSJYZVSAJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• Synonyms: 1-[(4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-3-morpholinyl)acetyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1774435
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0130305
• LogD (pH = 7.4): -2.0130305
• Log P: -2.0130305
• Molar Refractivity: 108.4832 cm^3
• Polarizability: 36.635334 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.97
• LOG S: -2.48
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 5