(3R,5S)-N-[3-(1H-imidazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 567175
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2ncc[nH]2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c23-16(21-5-3-4-15-19-6-7-20-15)13-10-14(12-18-11-13)17(24)22-8-1-2-9-22/h6-7,13-14,18H,1-5,8-12H2,(H,19,20)(H,21,23)/t13-,14+/m1/s1
• InChIKey: MMHSGHONUHCYFT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(1H-imidazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(1H-imidazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[3-(1H-imidazol-2-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.754388
• LogD (pH = 7.4): -2.5296485
• Log P: -0.91742444
• Molar Refractivity: 91.2315 cm^3
• Polarizability: 35.43068 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.08
• LOG S: -2.02
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6