(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 314393
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(ccn1)CC)CN1C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: CCn1ccnc1CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H25N5O3/c1-2-24-8-7-21-17(24)13-23-11-15(9-16(12-23)19(26)27)18(25)22-10-14-3-5-20-6-4-14/h3-8,15-16H,2,9-13H2,1H3,(H,22,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: ACNSMEGCTMGHOA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0797625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.654955
• LogD (pH = 7.4): -2.6838267
• Log P: -2.587186
• Molar Refractivity: 100.0162 cm^3
• Polarizability: 38.559814 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -1.82
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7