(2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 745920
• Molecular Formular: C15H20ClNO5
• Molecular Mass: 329.776
• Monoisotopic Mass: 329.10300043
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C15H20ClNO5/c1-21-12-4-3-9(13(16)14(12)22-2)8-17-6-5-10(18)7-11(17)15(19)20/h3-4,10-11,18H,5-8H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
• InChIKey: HGMNJQLOGIWPIN-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(2-chloro-3,4-dimethoxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.025216
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5007106
• LogD (pH = 7.4): -1.6611311
• Log P: -1.4984682
• Molar Refractivity: 81.8861 cm^3
• Polarizability: 32.173702 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -3.82
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5