5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 479604
• Molecular Formular: C17H28N4O4
• Molecular Mass: 352.42862
• Monoisotopic Mass: 352.2110554
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C17H28N4O4/c1-19-3-2-4-20(6-5-19)9-13-7-14(12-22)11-21(10-13)17(24)15-8-16(23)18-25-15/h8,13-14,22H,2-7,9-12H2,1H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: JDUZDCWFXGJPEJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol
• Synonyms: 5-({(3S*,5R*)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-piperidinyl}carbonyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.131461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4218044
• LogD (pH = 7.4): -1.8936995
• Log P: -1.8951288
• Molar Refractivity: 95.931 cm^3
• Polarizability: 35.983418 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.91
• LOG S: -1.45
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4