(3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 551243
• Molecular Formular: C26H37N5O3
• Molecular Mass: 467.60368
• Monoisotopic Mass: 467.28964007
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C26H37N5O3/c1-21-3-4-25(16-29-21)34-20-23-15-24(19-31(18-23)17-22-5-8-27-9-6-22)26(32)28-7-2-10-30-11-13-33-14-12-30/h3-6,8-9,16,23-24H,2,7,10-15,17-20H2,1H3,(H,28,32)/t23-,24+/m0/s1
• InChIKey: SNUXASDLTFBBNY-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365413
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.0959535
• LogD (pH = 7.4): -0.8278278
• Log P: 0.42052582
• Molar Refractivity: 132.3456 cm^3
• Polarizability: 51.685432 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.95
• LOG S: -2.18
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10