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

• ChemBase ID: 627234
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c1-2-16-6-8-17(9-7-16)13-25-14-18(11-19(15-25)22(27)28)21(26)24-12-20-5-3-4-10-23-20/h3-10,18-19H,2,11-15H2,1H3,(H,24,26)(H,27,28)/t18-,19+/m1/s1
• InChIKey: OFHSIYRSUVYEOL-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.124616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25999528
• LogD (pH = 7.4): -0.24880083
• Log P: -0.24689753
• Molar Refractivity: 107.2091 cm^3
• Polarizability: 41.714794 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