(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 727306
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C29H40N4O3/c34-29(31-9-2-12-32-13-15-35-16-14-32)27-17-24(20-33(21-27)19-23-7-10-30-11-8-23)22-36-28-6-5-25-3-1-4-26(25)18-28/h5-8,10-11,18,24,27H,1-4,9,12-17,19-22H2,(H,31,34)/t24-,27+/m0/s1
• InChIKey: JFDKRWMDSBFYFX-RPLLCQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9410212
• LogD (pH = 7.4): 1.1634204
• Log P: 2.5145137
• Molar Refractivity: 142.7922 cm^3
• Polarizability: 55.458138 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -3.25
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 10