methyl (2R,4S)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 521557
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(c(cc1C)OCC)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C20H31NO4/c1-6-25-19-9-14(4)15(10-17(19)13(2)3)12-21-8-7-16(22)11-18(21)20(23)24-5/h9-10,13,16,18,22H,6-8,11-12H2,1-5H3/t16-,18+/m0/s1
• InChIKey: QZTLCMPXXCIQFK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.168406
• LogD (pH = 7.4): 2.9933712
• Log P: 3.026103
• Molar Refractivity: 99.3678 cm^3
• Polarizability: 38.80958 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -3.27
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7