(3S,5S)-1-[(2-ethylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 479288
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-2-17-5-3-4-6-18(17)13-25-14-19(11-20(15-25)22(27)28)21(26)24-12-16-7-9-23-10-8-16/h3-10,19-20H,2,11-15H2,1H3,(H,24,26)(H,27,28)/t19-,20-/m0/s1
• InChIKey: SPERJYUNNIFTPZ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(2-ethylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(2-ethylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(2-ethylbenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4195187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43374825
• LogD (pH = 7.4): -0.32954723
• Log P: -0.3308918
• Molar Refractivity: 107.7313 cm^3
• Polarizability: 41.713955 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -2.18
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7