2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 624130
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: C1(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-2-27-12-14-28(15-13-27)25(17-20-10-6-7-11-21(20)18-25)24(29)26-23-16-22(23)19-8-4-3-5-9-19/h3-11,22-23H,2,12-18H2,1H3,(H,26,29)/t22-,23+/m0/s1
• InChIKey: OCSMSUKCAPXXIR-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2446406
• LogD (pH = 7.4): 2.9910674
• Log P: 3.5940921
• Molar Refractivity: 117.7553 cm^3
• Polarizability: 45.97016 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.98
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4