(3S,5S)-1-[(3-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 707626
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CN(Cc2cccc(c2)C)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-14-4-3-5-16(8-14)11-24-12-17(9-18(13-24)21(26)27)20(25)23-19-7-6-15(2)22-10-19/h3-8,10,17-18H,9,11-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18-/m0/s1
• InChIKey: JUJVWEZAMKNBGZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(3-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(3-methylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(3-methylbenzyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.27648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4225009
• LogD (pH = 7.4): -0.3510686
• Log P: -0.35034782
• Molar Refractivity: 104.6676 cm^3
• Polarizability: 39.79099 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.66
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5