1-{3-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 613898
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H19N3O4/c19-12-5-7-17(9-13(12)20)14(21)6-8-18-11-4-2-1-3-10(11)16-15(18)22/h1-4,12-13,19-20H,5-9H2,(H,16,22)/t12-,13-/m0/s1
• InChIKey: PUNYAHHSGLXUFH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.839692
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82642084
• LogD (pH = 7.4): -0.8264223
• Log P: -0.8264208
• Molar Refractivity: 80.3317 cm^3
• Polarizability: 30.288631 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.56
• LOG S: -2.26
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 3