(3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 414577
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: [C@@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H](C[C@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O5/c1-14-9-19(27-3)15(2)8-16(14)11-22-12-17(10-18(13-22)21(25)26)20(24)23-4-6-28-7-5-23/h8-9,17-18H,4-7,10-13H2,1-3H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: WFEYNWQPQHJWSJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(4-methoxy-2,5-dimethylbenzyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4277809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9197211
• LogD (pH = 7.4): -0.9198455
• Log P: -0.9177323
• Molar Refractivity: 106.1502 cm^3
• Polarizability: 40.984795 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.77
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5