(3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase ID: 637482
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-16(2)12-25-13-18(15-27-20-7-6-17(3)23-11-20)10-19(14-25)21(26)22-8-9-24(4)5/h6-7,11,16,18-19H,8-10,12-15H2,1-5H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: IKQWNZCGUUCXQL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.675478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1422753
• LogD (pH = 7.4): -2.1227968
• Log P: 1.316569
• Molar Refractivity: 109.6942 cm^3
• Polarizability: 43.029232 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -2.43
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7