(2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 561052
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CC[C@@H](C[C@@H]2C(=O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H23NO6/c1-21-13-6-10(7-14(22-2)15(13)23-3)9-17-5-4-11(18)8-12(17)16(19)20/h6-7,11-12,18H,4-5,8-9H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: AETPVPHUJQMKCT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-(3,4,5-trimethoxybenzyl)piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9942025
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2755578
• LogD (pH = 7.4): -2.3355482
• Log P: -2.2750049
• Molar Refractivity: 83.5445 cm^3
• Polarizability: 32.771465 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.75
• LOG S: -3.01
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6