(3S,5R)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 488640
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: [C@@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-2-6-21-9-5-19-16(21)13-20-11-14(10-15(12-20)18(24)25)17(23)22-7-3-4-8-22/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H,24,25)/t14-,15+/m1/s1
• InChIKey: FSXRSTLRBOETKX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(1-propylimidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.265065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8961983
• LogD (pH = 7.4): -2.0408483
• Log P: -1.8976942
• Molar Refractivity: 94.5222 cm^3
• Polarizability: 36.50653 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.88
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6