N-tert-butyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 388387
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC(C)(C)C
• InChI: InChI=1S/C24H37N3O/c1-24(2,3)25-23(28)20-9-6-12-27(17-20)21-10-13-26(14-11-21)22-15-18-7-4-5-8-19(18)16-22/h4-5,7-8,20-22H,6,9-17H2,1-3H3,(H,25,28)
• InChIKey: NYANWAWWQJLGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(tert-butyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.809631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5302713
• LogD (pH = 7.4): -0.03271745
• Log P: 3.0294766
• Molar Refractivity: 116.539 cm^3
• Polarizability: 45.417667 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.21
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4