1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase ID: 421669
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O/c28-24(26-11-3-4-12-26)21-8-5-13-27(18-21)22-9-14-25(15-10-22)23-16-19-6-1-2-7-20(19)17-23/h1-4,6-7,21-23H,5,8-18H2
• InChIKey: GJEAYZZLDJPXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]piperidine
• Synonyms: 1'-(2,3-dihydro-1H-inden-2-yl)-3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0684106
• LogD (pH = 7.4): -0.63785404
• Log P: 2.554884
• Molar Refractivity: 115.9797 cm^3
• Polarizability: 44.444942 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -4.95
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3