1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 628966
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N6O2/c25-17(22-5-1-2-6-22)14-9-15(11-19-10-14)18(26)23-7-3-16(4-8-23)24-12-20-21-13-24/h12-16,19H,1-11H2/t14-,15+/m0/s1
• InChIKey: CEQYSCZLVYELCB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.9791255
• LogD (pH = 7.4): -3.5025635
• Log P: -1.9439551
• Molar Refractivity: 99.3681 cm^3
• Polarizability: 37.52683 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.43
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3