(3S,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 823847
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: [C@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1n(ccn1)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)N1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C16H24N4O4/c1-18-3-2-17-14(18)11-19-9-12(8-13(10-19)16(22)23)15(21)20-4-6-24-7-5-20/h2-3,12-13H,4-11H2,1H3,(H,22,23)/t12-,13-/m0/s1
• InChIKey: BTBRMASGIOLIOC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.5371757
• Log P: -3.3911395
• Molar Refractivity: 86.7831 cm^3
• Polarizability: 33.57234 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.218283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.389558

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -2.77
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1