(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 623252
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: [C@@H]1(C(=O)NCC2N(CCC2)CC)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H35N3O2/c1-2-26-10-4-7-21(26)15-25-23(27)20-11-17(13-24-14-20)16-28-22-9-8-18-5-3-6-19(18)12-22/h8-9,12,17,20-21,24H,2-7,10-11,13-16H2,1H3,(H,25,27)/t17-,20+,21?/m0/s1
• InChIKey: OARLJECWCOPVTQ-DVUUQMMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.729322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.577415
• LogD (pH = 7.4): -0.68925375
• Log P: 2.6055782
• Molar Refractivity: 113.0617 cm^3
• Polarizability: 44.234062 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.07
• LOG S: -3.34
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6