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

• ChemBase ID: 575780
• Molecular Formular: C22H38N4O2
• Molecular Mass: 390.56272
• Monoisotopic Mass: 390.29947648
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)CC(C)C)C
• InChI: InChI=1S/C22H38N4O2/c1-17(2)13-26-14-19(16-28-21-8-7-18(3)24-12-21)11-20(15-26)22(27)23-9-6-10-25(4)5/h7-8,12,17,19-20H,6,9-11,13-16H2,1-5H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: PJOXUWMLKBFZGN-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.5180254
• LogD (pH = 7.4): -2.8158436
• Log P: 1.3765287
• Molar Refractivity: 114.5596 cm^3
• Polarizability: 44.872032 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -2.82
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8