(3R,5S)-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 762775
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2c(cc(nc2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H28N4O2/c1-13-7-14(2)21-11-17(13)12-22-18(24)15-8-16(10-20-9-15)19(25)23-5-3-4-6-23/h7,11,15-16,20H,3-6,8-10,12H2,1-2H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: SDCWSGZDSCXBPY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8002079
• LogD (pH = 7.4): -1.563529
• Log P: 0.029324291
• Molar Refractivity: 96.9711 cm^3
• Polarizability: 37.543648 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -1.89
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4