methyl (2R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 519587
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C18H24N2O3/c1-3-19-8-6-14-5-4-13(10-16(14)19)12-20-9-7-15(21)11-17(20)18(22)23-2/h4-6,8,10,15,17,21H,3,7,9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HDUVUKMRMALFHD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-[(1-ethylindol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7542119
• LogD (pH = 7.4): 1.7017703
• Log P: 1.7477819
• Molar Refractivity: 89.6558 cm^3
• Polarizability: 36.045284 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.23
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5