methyl (2R,4S)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 371495
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N1(C(=O)Cc2nc3c([nH]2)cccc3)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N3O4/c1-23-16(22)13-8-10(20)6-7-19(13)15(21)9-14-17-11-4-2-3-5-12(11)18-14/h2-5,10,13,20H,6-9H2,1H3,(H,17,18)/t10-,13+/m0/s1
• InChIKey: PEMBHGDLILAFPE-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-(1H-benzimidazol-2-ylacetyl)-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.097032845
• LogD (pH = 7.4): 0.06649117
• Log P: 0.06909994
• Molar Refractivity: 81.6922 cm^3
• Polarizability: 33.09746 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.23
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4