N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase ID: 598142
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: [C@@H]1(C(=O)NCCNC(=O)C)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H29N3O3/c1-14(24)22-7-8-23-20(25)18-9-15(11-21-12-18)13-26-19-6-5-16-3-2-4-17(16)10-19/h5-6,10,15,18,21H,2-4,7-9,11-13H2,1H3,(H,22,24)(H,23,25)/t15-,18+/m0/s1
• InChIKey: NKGCHZGSJWBZDS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide
• Synonyms: (3R,5S)-N-[2-(acetylamino)ethyl]-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.367227
• LogD (pH = 7.4): -1.1827136
• Log P: 0.786424
• Molar Refractivity: 100.4764 cm^3
• Polarizability: 39.121597 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -2.83
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7