2-(4-ethylpiperazin-1-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 358269
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCC[C@@H]1NCCC1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C22H34N4O/c1-2-25-12-14-26(15-13-25)22(16-18-6-3-4-7-19(18)17-22)21(27)24-11-9-20-8-5-10-23-20/h3-4,6-7,20,23H,2,5,8-17H2,1H3,(H,24,27)/t20-/m1/s1
• InChIKey: KIPIVCNOJZHJOI-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7912154
• LogD (pH = 7.4): -1.9527847
• Log P: 1.7908716
• Molar Refractivity: 110.7785 cm^3
• Polarizability: 43.407444 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.25
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6