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

• ChemBase ID: 336171
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCn2nncc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCn1nncc1
• InChI: InChI=1S/C16H26N6O2/c23-15(18-4-3-8-22-9-5-19-20-22)13-10-14(12-17-11-13)16(24)21-6-1-2-7-21/h5,9,13-14,17H,1-4,6-8,10-12H2,(H,18,23)/t13-,14+/m1/s1
• InChIKey: OADFLXLCHQHOCF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2486534
• LogD (pH = 7.4): -2.7725453
• Log P: -1.2136031
• Molar Refractivity: 101.0975 cm^3
• Polarizability: 34.573845 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.1
• LOG S: -2.01
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6